GENERAL INFO

Title: A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323624
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C28H26AuNO2PS
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: -2160.70083247 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2160.70083247 Eh

Energy Value Units
HF -2160.7008325 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -3.7027 -4.2217 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3628 -196.7449 -196.4886 16.3771 21.4398 -9.8794

JOB |

Energies

Energy Value Units
SCF Done: -2160.70083247 Eh
Zero-point correction 0.466026 Eh
Thermal correction to Energy 0.499388 Eh
Thermal correction to Enthalpy 0.500332 Eh
Thermal correction to Gibbs Free Energy 0.394505 Eh
Sum of electronic and zero-point Energies -2160.234806 Eh
Sum of electronic and thermal Energies -2160.201444 Eh
Sum of electronic and thermal Enthalpies -2160.200500 Eh
Sum of electronic and thermal Free Energies -2160.306327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -3.7027 -4.2217 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3629 -196.7449 -196.4885 16.3771 21.4398 -9.8794

JOB |

Energies

Energy Value Units
SCF Done: -2160.70083247 Eh

Energy Value Units
HF -2160.7008325 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2160.70083247 Eh

Energy Value Units
HF -2160.7008325 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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