GENERAL INFO

Title: int1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -7549.59185413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5100 -2.4226 0.9778 16.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-728.1464 -834.0515 -857.6263 18.3387 0.8230 -5.7349

JOB |

Energies

Energy Value Units
SCF Done: -7549.59185413 Eh
Zero-point correction 1.808066 Eh
Thermal correction to Energy 1.929899 Eh
Thermal correction to Enthalpy 1.930844 Eh
Thermal correction to Gibbs Free Energy 1.644137 Eh
Sum of electronic and zero-point Energies -7547.783788 Eh
Sum of electronic and thermal Energies -7547.661955 Eh
Sum of electronic and thermal Enthalpies -7547.661011 Eh
Sum of electronic and thermal Free Energies -7547.947717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5100 -2.4226 0.9778 16.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-728.1464 -834.0515 -857.6264 18.3388 0.8230 -5.7349

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