GENERAL INFO

Title: h_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194637
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H14FeO
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: -1804.93839006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -0.8497 1.0262 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5469 -86.8535 -79.4360 1.0379 -3.8319 -2.6135

JOB |

Energies

Energy Value Units
SCF Done: -1804.93839006 Eh
Zero-point correction 0.230018 Eh
Thermal correction to Energy 0.242727 Eh
Thermal correction to Enthalpy 0.243671 Eh
Thermal correction to Gibbs Free Energy 0.190760 Eh
Sum of electronic and zero-point Energies -1804.708372 Eh
Sum of electronic and thermal Energies -1804.695663 Eh
Sum of electronic and thermal Enthalpies -1804.694719 Eh
Sum of electronic and thermal Free Energies -1804.747630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -0.8497 1.0262 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5469 -86.8535 -79.4361 1.0379 -3.8319 -2.6136

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