GENERAL INFO

Title: /90 90_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475969
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BN
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: -355.651185471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 -3.3351 -2.0134 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2267 -57.5960 -60.6068 0.0194 0.2511 -2.4312

JOB |

Energies

Energy Value Units
SCF Done: -355.651185471 Eh
Zero-point correction 0.231119 Eh
Thermal correction to Energy 0.239497 Eh
Thermal correction to Enthalpy 0.240442 Eh
Thermal correction to Gibbs Free Energy 0.198937 Eh
Sum of electronic and zero-point Energies -355.420066 Eh
Sum of electronic and thermal Energies -355.411688 Eh
Sum of electronic and thermal Enthalpies -355.410744 Eh
Sum of electronic and thermal Free Energies -355.452248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 -3.3351 -2.0134 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2268 -57.5960 -60.6068 0.0194 0.2511 -2.4312

JOB |

Energies

Energy Value Units
SCF Done: -356.029374193 Eh

Energy Value Units
HF -356.0293742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 -3.2242 -1.9545 3.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6509 -57.9764 -60.8572 0.0347 0.2497 -2.3291

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