GENERAL INFO

Title: /125 125_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476720
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: -355.639664568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1552 -2.4523 3.0273 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5335 -58.7652 -62.0947 -1.4908 1.4206 2.9422

JOB |

Energies

Energy Value Units
SCF Done: -355.639664568 Eh
Zero-point correction 0.230869 Eh
Thermal correction to Energy 0.239366 Eh
Thermal correction to Enthalpy 0.240311 Eh
Thermal correction to Gibbs Free Energy 0.197851 Eh
Sum of electronic and zero-point Energies -355.408796 Eh
Sum of electronic and thermal Energies -355.400298 Eh
Sum of electronic and thermal Enthalpies -355.399354 Eh
Sum of electronic and thermal Free Energies -355.441814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1552 -2.4523 3.0273 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5335 -58.7652 -62.0947 -1.4908 1.4206 2.9422

JOB |

Energies

Energy Value Units
SCF Done: -356.019224587 Eh

Energy Value Units
HF -356.0192246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1107 -2.3700 2.9475 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7813 -59.0438 -62.2818 -1.4519 1.2965 2.8608

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