GENERAL INFO

Title: int4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60428
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: -7549.60464402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8037 -4.2127 1.3489 8.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.0186 -810.7814 -852.7170 11.0008 -8.6873 -7.8174

JOB |

Energies

Energy Value Units
SCF Done: -7549.60464401 Eh
Zero-point correction 1.811517 Eh
Thermal correction to Energy 1.931526 Eh
Thermal correction to Enthalpy 1.932471 Eh
Thermal correction to Gibbs Free Energy 1.651064 Eh
Sum of electronic and zero-point Energies -7547.793127 Eh
Sum of electronic and thermal Energies -7547.673118 Eh
Sum of electronic and thermal Enthalpies -7547.672173 Eh
Sum of electronic and thermal Free Energies -7547.953580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8037 -4.2127 1.3489 8.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.0184 -810.7811 -852.7168 11.0007 -8.6872 -7.8175

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