GENERAL INFO

Title: /133 133_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476893
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H27BN2
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: -1178.30847395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 0.3387 -5.7200 5.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6822 -160.9164 -190.2959 0.8981 0.2054 0.7263

JOB |

Energies

Energy Value Units
SCF Done: -1178.30847395 Eh
Zero-point correction 0.478337 Eh
Thermal correction to Energy 0.503142 Eh
Thermal correction to Enthalpy 0.504086 Eh
Thermal correction to Gibbs Free Energy 0.422731 Eh
Sum of electronic and zero-point Energies -1177.830137 Eh
Sum of electronic and thermal Energies -1177.805332 Eh
Sum of electronic and thermal Enthalpies -1177.804388 Eh
Sum of electronic and thermal Free Energies -1177.885742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 0.3387 -5.7200 5.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6822 -160.9164 -190.2959 0.8981 0.2053 0.7263

JOB |

Energies

Energy Value Units
SCF Done: -1179.54492952 Eh

Energy Value Units
HF -1179.5449295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 0.3418 -5.5674 5.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9968 -161.5219 -190.7701 0.8500 0.2175 0.7591

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