GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_19_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H50Cl2N2ORu
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.01782852 Eh

Energy Value Units
HF -1530.0178285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9583 5.2521 0.7389 6.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2636 -237.6285 -270.8118 -3.4007 12.7601 -1.8489

JOB |

Energies

Energy Value Units
SCF Done: -1540.46145749 Eh

Energy Value Units
HF -1540.4614575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1900 5.4042 0.2275 5.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7626 -231.8034 -259.1435 2.2743 9.8707 0.3513

JOB |

Energies

Energy Value Units
SCF Done: -1557.34366835 Eh

Energy Value Units
HF -1557.3436683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 4.4090 0.2735 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6802 -252.2367 -267.0217 4.0456 7.9663 1.3974

JOB |

Energies

Energy Value Units
SCF Done: -1557.34366835 Eh
Zero-point correction 0.756267 Eh
Thermal correction to Energy 0.803132 Eh
Thermal correction to Enthalpy 0.804076 Eh
Thermal correction to Gibbs Free Energy 0.677774 Eh
Sum of electronic and zero-point Energies -1556.587401 Eh
Sum of electronic and thermal Energies -1556.540536 Eh
Sum of electronic and thermal Enthalpies -1556.539592 Eh
Sum of electronic and thermal Free Energies -1556.665895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 4.4090 0.2735 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6802 -252.2368 -267.0216 4.0456 7.9663 1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1557.42029460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 4.3863 0.3861 4.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1843 -252.3168 -264.4833 2.9048 9.3021 3.3338

JOB |

Energies

Energy Value Units
SCF Done: -1557.35192535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 4.3421 0.3113 4.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5223 -252.4881 -265.6168 3.4329 8.9903 3.3620

JOB |

Energies

Energy Value Units
SCF Done: -1557.35192535 Eh
Zero-point correction 0.756286 Eh
Thermal correction to Energy 0.803037 Eh
Thermal correction to Enthalpy 0.803981 Eh
Thermal correction to Gibbs Free Energy 0.678960 Eh
Sum of electronic and zero-point Energies -1556.595640 Eh
Sum of electronic and thermal Energies -1556.548889 Eh
Sum of electronic and thermal Enthalpies -1556.547945 Eh
Sum of electronic and thermal Free Energies -1556.672966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 4.3421 0.3113 4.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5223 -252.4881 -265.6168 3.4329 8.9903 3.3620

JOB |

Energies

Energy Value Units
SCF Done: -1558.37912669 Eh

Energy Value Units
HF -1558.3791267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 4.3382 0.4267 4.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4820 -259.9019 -273.8861 1.5912 8.9964 2.4007

Report data Creative Commons License
This HTML file Creative Commons License