GENERAL INFO

Title: /72 72_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475558
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H10BN3
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: -461.441231133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 2.4844 -0.3964 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9489 -64.5623 -60.1673 1.0801 -8.6304 0.1433

JOB |

Energies

Energy Value Units
SCF Done: -461.441231133 Eh
Zero-point correction 0.171661 Eh
Thermal correction to Energy 0.182107 Eh
Thermal correction to Enthalpy 0.183051 Eh
Thermal correction to Gibbs Free Energy 0.130458 Eh
Sum of electronic and zero-point Energies -461.269570 Eh
Sum of electronic and thermal Energies -461.259124 Eh
Sum of electronic and thermal Enthalpies -461.258180 Eh
Sum of electronic and thermal Free Energies -461.310773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 2.4844 -0.3964 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9489 -64.5623 -60.1673 1.0801 -8.6305 0.1433

JOB |

Energies

Energy Value Units
SCF Done: -461.941802244 Eh

Energy Value Units
HF -461.9418022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 2.4380 -0.4367 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5612 -64.7751 -60.8644 1.2764 -8.9454 0.2609

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