GENERAL INFO

Title: /55 55_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475149
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H31BN2
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: -952.355641454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8817 -4.6732 -3.7509 6.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9861 -148.7660 -152.2970 -1.8977 2.4476 -1.5516

JOB |

Energies

Energy Value Units
SCF Done: -952.355641454 Eh
Zero-point correction 0.493105 Eh
Thermal correction to Energy 0.514496 Eh
Thermal correction to Enthalpy 0.515440 Eh
Thermal correction to Gibbs Free Energy 0.441411 Eh
Sum of electronic and zero-point Energies -951.862537 Eh
Sum of electronic and thermal Energies -951.841146 Eh
Sum of electronic and thermal Enthalpies -951.840202 Eh
Sum of electronic and thermal Free Energies -951.914231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8817 -4.6732 -3.7509 6.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9861 -148.7660 -152.2970 -1.8977 2.4476 -1.5516

JOB |

Energies

Energy Value Units
SCF Done: -953.357373788 Eh

Energy Value Units
HF -953.3573738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8869 -4.5934 -3.6286 6.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9453 -149.3365 -152.5600 -1.9325 2.5167 -1.6037

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