GENERAL INFO

Title: ts-45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315373
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C35H40F6AuNO2PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3037.20155894 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3037.20155894 Eh
Zero-point correction 0.682857 Eh
Thermal correction to Energy 0.732719 Eh
Thermal correction to Enthalpy 0.733663 Eh
Thermal correction to Gibbs Free Energy 0.590537 Eh
Sum of electronic and zero-point Energies -3036.518702 Eh
Sum of electronic and thermal Energies -3036.468840 Eh
Sum of electronic and thermal Enthalpies -3036.467896 Eh
Sum of electronic and thermal Free Energies -3036.611022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7456 3.8891 -2.6643 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7562 -281.3678 -282.6855 -24.2350 -5.8452 -22.9070

JOB |

Energies

Energy Value Units
SCF Done: -3037.20155894 Eh

Energy Value Units
HF -3037.2015589 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3037.20155894 Eh

Energy Value Units
HF -3037.2015589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7456 3.8891 -2.6643 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7561 -281.3678 -282.6855 -24.2350 -5.8452 -22.9070

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