GENERAL INFO

Title: int4d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60433
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: -7549.57954183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2590 9.9806 6.1226 14.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-767.5270 -828.5431 -830.7489 -15.1288 -25.9645 20.2233

JOB |

Energies

Energy Value Units
SCF Done: -7549.57954183 Eh
Zero-point correction 1.809739 Eh
Thermal correction to Energy 1.930225 Eh
Thermal correction to Enthalpy 1.931169 Eh
Thermal correction to Gibbs Free Energy 1.647264 Eh
Sum of electronic and zero-point Energies -7547.769803 Eh
Sum of electronic and thermal Energies -7547.649317 Eh
Sum of electronic and thermal Enthalpies -7547.648373 Eh
Sum of electronic and thermal Free Energies -7547.932278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2590 9.9805 6.1226 14.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-767.5268 -828.5425 -830.7491 -15.1292 -25.9643 20.2237

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