GENERAL INFO

Title: ts-B-C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323620
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C39H39AuN2O3PS
Calculation type: Single point Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2716.79123130 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.79123130 Eh

Energy Value Units
HF -2716.7912313 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8392 4.9103 4.3722 7.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6571 -223.5270 -284.2042 -49.6322 -11.8415 -10.8587

JOB |

Energies

Energy Value Units
SCF Done: -2716.79123130 Eh
Zero-point correction 0.683087 Eh
Thermal correction to Energy 0.727732 Eh
Thermal correction to Enthalpy 0.728676 Eh
Thermal correction to Gibbs Free Energy 0.597127 Eh
Sum of electronic and zero-point Energies -2716.108144 Eh
Sum of electronic and thermal Energies -2716.063499 Eh
Sum of electronic and thermal Enthalpies -2716.062555 Eh
Sum of electronic and thermal Free Energies -2716.194105 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8391 4.9103 4.3722 7.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6572 -223.5272 -284.2041 -49.6321 -11.8415 -10.8587

JOB |

Energies

Energy Value Units
SCF Done: -2716.79123130 Eh

Energy Value Units
HF -2716.7912313 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2716.79123130 Eh

Energy Value Units
HF -2716.7912313 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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