GENERAL INFO

Title: /89 89_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475928
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H18BN
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: -318.753938996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3665 -0.0010 -0.0033 5.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9607 -52.5105 -52.5114 0.0029 0.0109 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -318.753938996 Eh
Zero-point correction 0.242419 Eh
Thermal correction to Energy 0.252546 Eh
Thermal correction to Enthalpy 0.253490 Eh
Thermal correction to Gibbs Free Energy 0.209138 Eh
Sum of electronic and zero-point Energies -318.511520 Eh
Sum of electronic and thermal Energies -318.501393 Eh
Sum of electronic and thermal Enthalpies -318.500449 Eh
Sum of electronic and thermal Free Energies -318.544801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3665 -0.0010 -0.0033 5.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9607 -52.5105 -52.5114 0.0029 0.0109 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -319.100773618 Eh

Energy Value Units
HF -319.1007736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1824 -0.0014 -0.0037 5.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0106 -53.0220 -53.0239 0.0023 0.0098 0.0005

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