GENERAL INFO

Title: /92 92_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477246
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H12BN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -200.934957573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2291 -0.0027 0.0004 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3679 -33.8833 -33.8844 0.0057 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -200.934957573 Eh
Zero-point correction 0.155540 Eh
Thermal correction to Energy 0.162328 Eh
Thermal correction to Enthalpy 0.163272 Eh
Thermal correction to Gibbs Free Energy 0.126564 Eh
Sum of electronic and zero-point Energies -200.779418 Eh
Sum of electronic and thermal Energies -200.772630 Eh
Sum of electronic and thermal Enthalpies -200.771686 Eh
Sum of electronic and thermal Free Energies -200.808394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2291 -0.0027 0.0004 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3679 -33.8833 -33.8844 0.0057 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -201.157786052 Eh

Energy Value Units
HF -201.1577861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0165 -0.0026 0.0004 5.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3261 -34.3035 -34.3046 0.0054 -0.0004 0.0000

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