GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323621
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C39H39AuN2O3PS
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -2716.82784016 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.82784016 Eh

Energy Value Units
HF -2716.8278402 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0512 -11.5537 -3.4592 13.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7028 -276.9314 -269.7335 50.0776 9.1713 -23.5863

JOB |

Energies

Energy Value Units
SCF Done: -2716.82784016 Eh
Zero-point correction 0.688833 Eh
Thermal correction to Energy 0.733720 Eh
Thermal correction to Enthalpy 0.734664 Eh
Thermal correction to Gibbs Free Energy 0.602304 Eh
Sum of electronic and zero-point Energies -2716.139007 Eh
Sum of electronic and thermal Energies -2716.094120 Eh
Sum of electronic and thermal Enthalpies -2716.093176 Eh
Sum of electronic and thermal Free Energies -2716.225536 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0512 -11.5537 -3.4592 13.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7029 -276.9314 -269.7335 50.0775 9.1713 -23.5862

JOB |

Energies

Energy Value Units
SCF Done: -2716.82784016 Eh

Energy Value Units
HF -2716.8278402 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.82784016 Eh

Energy Value Units
HF -2716.8278402 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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