GENERAL INFO

Title: /GeomOpt_PBEPBE M11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322056
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H45Cl2OPRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2515.04945255 Eh

Energy Value Units
HF -2515.0494526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 0.9255 1.6738 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5582 -229.6513 -227.9992 -9.0800 11.1430 10.6251

JOB |

Energies

Energy Value Units
SCF Done: -2523.95635017 Eh

Energy Value Units
HF -2523.9563502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 0.2385 0.9941 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0855 -224.8501 -226.4007 -7.9595 8.8941 10.2694

JOB |

Energies

Energy Value Units
SCF Done: -2523.95635017 Eh

Energy Value Units
HF -2523.9563502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 0.2385 0.9941 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0855 -224.8501 -226.4007 -7.9595 8.8941 10.2694

JOB |

Energies

Energy Value Units
SCF Done: -2523.97825222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 -0.0733 1.2038 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5112 -223.6922 -228.5013 -7.8411 8.8608 10.7846

JOB |

Energies

Energy Value Units
SCF Done: -2523.97825222 Eh
Zero-point correction 0.663986 Eh
Thermal correction to Energy 0.700832 Eh
Thermal correction to Enthalpy 0.701776 Eh
Thermal correction to Gibbs Free Energy 0.595586 Eh
Sum of electronic and zero-point Energies -2523.314266 Eh
Sum of electronic and thermal Energies -2523.277420 Eh
Sum of electronic and thermal Enthalpies -2523.276476 Eh
Sum of electronic and thermal Free Energies -2523.382666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 -0.0733 1.2038 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5112 -223.6922 -228.5013 -7.8411 8.8608 10.7846

Report data Creative Commons License
This HTML file Creative Commons License