GENERAL INFO

Title: /73 73_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475581
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20B2N4
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: -965.698434823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0032 -0.0026 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6538 -106.6588 -144.4702 11.1812 -5.9976 6.8874

JOB |

Energies

Energy Value Units
SCF Done: -965.698434823 Eh
Zero-point correction 0.361537 Eh
Thermal correction to Energy 0.381846 Eh
Thermal correction to Enthalpy 0.382790 Eh
Thermal correction to Gibbs Free Energy 0.309505 Eh
Sum of electronic and zero-point Energies -965.336898 Eh
Sum of electronic and thermal Energies -965.316589 Eh
Sum of electronic and thermal Enthalpies -965.315645 Eh
Sum of electronic and thermal Free Energies -965.388930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0032 -0.0026 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6538 -106.6588 -144.4702 11.1812 -5.9976 6.8874

JOB |

Energies

Energy Value Units
SCF Done: -966.725377370 Eh

Energy Value Units
HF -966.7253774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0032 -0.0025 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2066 -108.5891 -145.1167 10.7264 -5.8078 7.2279

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