GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_8_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311996
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C35H49Cl2N2O8PRu
Calculation type: Geometry optimization Minimum
Method(s): ROLYP RB3LYP
Temperature 298.150 K
Pressure 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: -2203.96891730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1105 0.5438 -0.0248 1.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5502 -293.3291 -297.0508 -3.4100 18.4724 -3.9361

JOB |

Energies

Energy Value Units
SCF Done: -2203.89042171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 0.6001 -0.0186 1.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.4621 -294.0624 -297.4798 -3.2770 18.4309 -3.8647

JOB |

Energies

Energy Value Units
SCF Done: -2203.89042171 Eh
Zero-point correction 0.787461 Eh
Thermal correction to Energy 0.845604 Eh
Thermal correction to Enthalpy 0.846548 Eh
Thermal correction to Gibbs Free Energy 0.696990 Eh
Sum of electronic and zero-point Energies -2203.102961 Eh
Sum of electronic and thermal Energies -2203.044818 Eh
Sum of electronic and thermal Enthalpies -2203.043874 Eh
Sum of electronic and thermal Free Energies -2203.193432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 0.6001 -0.0186 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.4621 -294.0624 -297.4798 -3.2771 18.4309 -3.8646

JOB |

Energies

Energy Value Units
SCF Done: -2205.35191477 Eh

Energy Value Units
HF -2205.3519148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1511 0.7968 0.0571 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.2163 -300.6329 -307.4831 -5.7847 18.0417 -7.6033

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