GENERAL INFO

Title: B(OH)2B(OH)2_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194606
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H12B2FeO4
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: -2003.24305310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 -1.0733 0.0717 1.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9491 -104.0984 -68.7373 1.4145 -3.4935 2.8602

JOB |

Energies

Energy Value Units
SCF Done: -2003.24305310 Eh
Zero-point correction 0.217896 Eh
Thermal correction to Energy 0.233954 Eh
Thermal correction to Enthalpy 0.234898 Eh
Thermal correction to Gibbs Free Energy 0.173157 Eh
Sum of electronic and zero-point Energies -2003.025157 Eh
Sum of electronic and thermal Energies -2003.009099 Eh
Sum of electronic and thermal Enthalpies -2003.008155 Eh
Sum of electronic and thermal Free Energies -2003.069896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 -1.0733 0.0717 1.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9490 -104.0984 -68.7373 1.4145 -3.4935 2.8602

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