GENERAL INFO

Title: 5P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494939
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H15B6N6
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: -600.983635198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 -0.7130 0.2674 1.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0854 -60.2260 -77.5742 0.8613 -5.9682 0.9289

JOB |

Energies

Energy Value Units
SCF Done: -600.983635198 Eh
Zero-point correction 0.246607 Eh
Thermal correction to Energy 0.260661 Eh
Thermal correction to Enthalpy 0.261606 Eh
Thermal correction to Gibbs Free Energy 0.207015 Eh
Sum of electronic and zero-point Energies -600.737029 Eh
Sum of electronic and thermal Energies -600.722974 Eh
Sum of electronic and thermal Enthalpies -600.722030 Eh
Sum of electronic and thermal Free Energies -600.776620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 -0.7130 0.2674 1.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0854 -60.2260 -77.5742 0.8613 -5.9682 0.9289

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