GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494941
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H12B3N6O3
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -749.500200268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 0.2814 -0.5617 0.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2641 -57.3429 -78.8968 -0.5847 -2.3702 -1.2016

JOB |

Energies

Energy Value Units
SCF Done: -749.500200268 Eh
Zero-point correction 0.210670 Eh
Thermal correction to Energy 0.225136 Eh
Thermal correction to Enthalpy 0.226080 Eh
Thermal correction to Gibbs Free Energy 0.172226 Eh
Sum of electronic and zero-point Energies -749.289530 Eh
Sum of electronic and thermal Energies -749.275064 Eh
Sum of electronic and thermal Enthalpies -749.274120 Eh
Sum of electronic and thermal Free Energies -749.327975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 0.2814 -0.5617 0.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2641 -57.3429 -78.8968 -0.5847 -2.3702 -1.2016

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