GENERAL INFO

Title: /80 80_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475732
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13BN2
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: -408.516111319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8078 0.0316 -1.7938 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3602 -54.6887 -68.1513 0.1600 1.4829 -1.1164

JOB |

Energies

Energy Value Units
SCF Done: -408.516111319 Eh
Zero-point correction 0.200854 Eh
Thermal correction to Energy 0.210036 Eh
Thermal correction to Enthalpy 0.210980 Eh
Thermal correction to Gibbs Free Energy 0.165343 Eh
Sum of electronic and zero-point Energies -408.315257 Eh
Sum of electronic and thermal Energies -408.306076 Eh
Sum of electronic and thermal Enthalpies -408.305131 Eh
Sum of electronic and thermal Free Energies -408.350768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8078 0.0316 -1.7938 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3602 -54.6887 -68.1513 0.1600 1.4829 -1.1164

JOB |

Energies

Energy Value Units
SCF Done: -408.953794655 Eh

Energy Value Units
HF -408.9537947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6874 0.0239 -1.7529 6.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7132 -55.0968 -68.5621 0.1564 1.6372 -1.1178

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