GENERAL INFO

Title: /119 119_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476587
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H21BN3P
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: -771.205614748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0770 -4.8203 4.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5964 -75.3300 -91.7041 -0.0019 -0.0032 -0.2619

JOB |

Energies

Energy Value Units
SCF Done: -771.205614748 Eh
Zero-point correction 0.283031 Eh
Thermal correction to Energy 0.299480 Eh
Thermal correction to Enthalpy 0.300424 Eh
Thermal correction to Gibbs Free Energy 0.240593 Eh
Sum of electronic and zero-point Energies -770.922583 Eh
Sum of electronic and thermal Energies -770.906134 Eh
Sum of electronic and thermal Enthalpies -770.905190 Eh
Sum of electronic and thermal Free Energies -770.965021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0770 -4.8203 4.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5964 -75.3300 -91.7041 -0.0019 -0.0032 -0.2619

JOB |

Energies

Energy Value Units
SCF Done: -771.807545572 Eh

Energy Value Units
HF -771.8075456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0377 -4.7501 4.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2947 -76.0922 -91.9700 -0.0018 -0.0031 -0.3197

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