GENERAL INFO

Title: COMeCOMe_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194602
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C14H14FeO2
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: -1956.45437016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5322 1.3349 1.2538 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2914 -109.0403 -117.8054 -10.1315 4.6380 14.2974

JOB |

Energies

Energy Value Units
SCF Done: -1956.45437016 Eh
Zero-point correction 0.243892 Eh
Thermal correction to Energy 0.259807 Eh
Thermal correction to Enthalpy 0.260751 Eh
Thermal correction to Gibbs Free Energy 0.199376 Eh
Sum of electronic and zero-point Energies -1956.210478 Eh
Sum of electronic and thermal Energies -1956.194563 Eh
Sum of electronic and thermal Enthalpies -1956.193619 Eh
Sum of electronic and thermal Free Energies -1956.254994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5322 1.3349 1.2538 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2914 -109.0403 -117.8054 -10.1315 4.6380 14.2973

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