GENERAL INFO

Title: B(OH)2B(OH)2_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194605
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H12B2FeO4
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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: -2003.06716204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 -1.1140 0.0729 1.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3933 -102.5421 -68.9132 1.3427 -2.7681 2.5312

JOB |

Energies

Energy Value Units
SCF Done: -2003.06716204 Eh
Zero-point correction 0.218871 Eh
Thermal correction to Energy 0.234498 Eh
Thermal correction to Enthalpy 0.235442 Eh
Thermal correction to Gibbs Free Energy 0.175483 Eh
Sum of electronic and zero-point Energies -2002.848291 Eh
Sum of electronic and thermal Energies -2002.832664 Eh
Sum of electronic and thermal Enthalpies -2002.831720 Eh
Sum of electronic and thermal Free Energies -2002.891679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1907 -1.1140 0.0729 1.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3934 -102.5422 -68.9132 1.3427 -2.7681 2.5312

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