GENERAL INFO

Title: /97 97_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476109
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BNO
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: -470.042216721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7492 -5.2838 1.0745 6.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1724 -81.6009 -68.4626 12.3581 5.4875 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -470.042216721 Eh
Zero-point correction 0.264385 Eh
Thermal correction to Energy 0.274894 Eh
Thermal correction to Enthalpy 0.275838 Eh
Thermal correction to Gibbs Free Energy 0.229242 Eh
Sum of electronic and zero-point Energies -469.777831 Eh
Sum of electronic and thermal Energies -469.767322 Eh
Sum of electronic and thermal Enthalpies -469.766378 Eh
Sum of electronic and thermal Free Energies -469.812975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7492 -5.2838 1.0745 6.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1724 -81.6009 -68.4626 12.3581 5.4875 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -470.554282900 Eh

Energy Value Units
HF -470.5542829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5904 -5.2473 1.0348 6.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8136 -81.5832 -68.7990 11.9462 5.4097 0.9856

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