GENERAL INFO

Title: /81 81_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475754
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BN2
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: -331.177934209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7023 0.0000 -1.0109 6.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7842 -43.1746 -55.5112 -0.0000 0.6573 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -331.177934209 Eh
Zero-point correction 0.162311 Eh
Thermal correction to Energy 0.171080 Eh
Thermal correction to Enthalpy 0.172024 Eh
Thermal correction to Gibbs Free Energy 0.128518 Eh
Sum of electronic and zero-point Energies -331.015623 Eh
Sum of electronic and thermal Energies -331.006854 Eh
Sum of electronic and thermal Enthalpies -331.005910 Eh
Sum of electronic and thermal Free Energies -331.049417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7023 0.0000 -1.0109 6.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7842 -43.1746 -55.5112 -0.0000 0.6573 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -331.538083757 Eh

Energy Value Units
HF -331.5380838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6261 0.0000 -0.9316 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1160 -43.9043 -55.9883 -0.0000 0.4599 -0.0001

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