GENERAL INFO

Title: int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60443
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: -7549.58315228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4378 1.5235 -4.1186 17.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.2707 -808.0610 -849.6415 13.6682 0.7542 -5.8072

JOB |

Energies

Energy Value Units
SCF Done: -7549.58315228 Eh
Zero-point correction 1.808418 Eh
Thermal correction to Energy 1.929662 Eh
Thermal correction to Enthalpy 1.930607 Eh
Thermal correction to Gibbs Free Energy 1.645843 Eh
Sum of electronic and zero-point Energies -7547.774734 Eh
Sum of electronic and thermal Energies -7547.653490 Eh
Sum of electronic and thermal Enthalpies -7547.652546 Eh
Sum of electronic and thermal Free Energies -7547.937309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4378 1.5235 -4.1186 17.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.2708 -808.0610 -849.6415 13.6681 0.7541 -5.8071

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