GENERAL INFO

Title: a_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194651
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H10Fe
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: -1651.01859189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0003 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3671 -67.9244 -67.9237 -0.0172 0.1382 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1651.01859189 Eh
Zero-point correction 0.169508 Eh
Thermal correction to Energy 0.178113 Eh
Thermal correction to Enthalpy 0.179058 Eh
Thermal correction to Gibbs Free Energy 0.135460 Eh
Sum of electronic and zero-point Energies -1650.849084 Eh
Sum of electronic and thermal Energies -1650.840478 Eh
Sum of electronic and thermal Enthalpies -1650.839534 Eh
Sum of electronic and thermal Free Energies -1650.883132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0003 -0.0016 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3671 -67.9243 -67.9236 -0.0172 0.1382 -0.0026

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