GENERAL INFO

Title: l_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194629
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H12FeO
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: -1803.73687470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 2.6880 -1.9169 3.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5832 -89.7719 -90.4568 -5.0464 3.0179 9.5923

JOB |

Energies

Energy Value Units
SCF Done: -1803.73687470 Eh
Zero-point correction 0.206755 Eh
Thermal correction to Energy 0.218975 Eh
Thermal correction to Enthalpy 0.219920 Eh
Thermal correction to Gibbs Free Energy 0.167642 Eh
Sum of electronic and zero-point Energies -1803.530120 Eh
Sum of electronic and thermal Energies -1803.517899 Eh
Sum of electronic and thermal Enthalpies -1803.516955 Eh
Sum of electronic and thermal Free Energies -1803.569232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6409 2.6880 -1.9170 3.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5833 -89.7719 -90.4569 -5.0464 3.0179 9.5923

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