GENERAL INFO

Title: /135 135_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476939
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H12BNSi3
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: -954.958389532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0006 -3.2459 3.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6017 -56.6011 -68.8533 0.0008 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -954.958389532 Eh
Zero-point correction 0.116029 Eh
Thermal correction to Energy 0.125511 Eh
Thermal correction to Enthalpy 0.126455 Eh
Thermal correction to Gibbs Free Energy 0.082896 Eh
Sum of electronic and zero-point Energies -954.842360 Eh
Sum of electronic and thermal Energies -954.832878 Eh
Sum of electronic and thermal Enthalpies -954.831934 Eh
Sum of electronic and thermal Free Energies -954.875494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0006 -3.2459 3.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6017 -56.6011 -68.8533 0.0008 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -955.365283298 Eh

Energy Value Units
HF -955.3652833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0005 -3.1352 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7415 -56.7407 -68.5571 0.0007 -0.0007 -0.0006

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