GENERAL INFO

Title: g_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194639
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H12FeO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1765.60060523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1495 -0.1263 0.6791 1.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1789 -79.3738 -72.4138 -0.2385 0.9841 -1.4791

JOB |

Energies

Energy Value Units
SCF Done: -1765.60060523 Eh
Zero-point correction 0.202075 Eh
Thermal correction to Energy 0.213531 Eh
Thermal correction to Enthalpy 0.214475 Eh
Thermal correction to Gibbs Free Energy 0.164041 Eh
Sum of electronic and zero-point Energies -1765.398530 Eh
Sum of electronic and thermal Energies -1765.387074 Eh
Sum of electronic and thermal Enthalpies -1765.386130 Eh
Sum of electronic and thermal Free Energies -1765.436564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1495 -0.1263 0.6791 1.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1790 -79.3739 -72.4138 -0.2385 0.9841 -1.4791

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