GENERAL INFO

Title: /131 131_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476855
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H18BP
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: -605.333015606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -5.0911 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3575 -59.3574 -73.5593 -0.0001 0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -605.333015606 Eh
Zero-point correction 0.231324 Eh
Thermal correction to Energy 0.244120 Eh
Thermal correction to Enthalpy 0.245064 Eh
Thermal correction to Gibbs Free Energy 0.193182 Eh
Sum of electronic and zero-point Energies -605.101692 Eh
Sum of electronic and thermal Energies -605.088896 Eh
Sum of electronic and thermal Enthalpies -605.087952 Eh
Sum of electronic and thermal Free Energies -605.139833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -5.0911 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3575 -59.3574 -73.5593 -0.0001 0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -605.742823914 Eh

Energy Value Units
HF -605.7428239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 -5.0416 5.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8380 -59.8379 -73.4061 -0.0002 0.0010 -0.0008

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