GENERAL INFO

Title: /45 45_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474912
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BN4
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: -477.427896930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0088 0.0002 -1.7468 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5319 -60.7980 -68.4310 0.0013 0.2617 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -477.427896930 Eh
Zero-point correction 0.160280 Eh
Thermal correction to Energy 0.169456 Eh
Thermal correction to Enthalpy 0.170400 Eh
Thermal correction to Gibbs Free Energy 0.124191 Eh
Sum of electronic and zero-point Energies -477.267617 Eh
Sum of electronic and thermal Energies -477.258441 Eh
Sum of electronic and thermal Enthalpies -477.257497 Eh
Sum of electronic and thermal Free Energies -477.303706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0088 0.0002 -1.7468 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5319 -60.7980 -68.4310 0.0013 0.2617 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -477.946430127 Eh

Energy Value Units
HF -477.9464301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7205 0.0002 -1.7386 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0545 -61.5097 -68.9971 0.0013 0.0574 -0.0007

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