GENERAL INFO

Title: int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60435
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: -7549.60343041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2982 2.3552 15.2612 16.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.7008 -815.2240 -812.7204 7.6674 4.2154 29.8611

JOB |

Energies

Energy Value Units
SCF Done: -7549.60343042 Eh
Zero-point correction 1.811193 Eh
Thermal correction to Energy 1.930986 Eh
Thermal correction to Enthalpy 1.931930 Eh
Thermal correction to Gibbs Free Energy 1.650935 Eh
Sum of electronic and zero-point Energies -7547.792238 Eh
Sum of electronic and thermal Energies -7547.672445 Eh
Sum of electronic and thermal Enthalpies -7547.671501 Eh
Sum of electronic and thermal Free Energies -7547.952495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2981 2.3551 15.2612 16.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-798.7003 -815.2234 -812.7193 7.6670 4.2154 29.8612

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