GENERAL INFO

Title: /1 1_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474058
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H6BN5O
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: -757.666413767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6229 -0.0000 0.0206 12.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0929 -117.1461 -96.1762 0.0000 8.1936 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -757.666413767 Eh
Zero-point correction 0.156999 Eh
Thermal correction to Energy 0.170785 Eh
Thermal correction to Enthalpy 0.171730 Eh
Thermal correction to Gibbs Free Energy 0.114872 Eh
Sum of electronic and zero-point Energies -757.509415 Eh
Sum of electronic and thermal Energies -757.495628 Eh
Sum of electronic and thermal Enthalpies -757.494684 Eh
Sum of electronic and thermal Free Energies -757.551542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6229 -0.0000 0.0206 12.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0929 -117.1461 -96.1762 0.0000 8.1936 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -758.496903687 Eh

Energy Value Units
HF -758.4969037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8071 -0.0000 0.0906 12.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8054 -118.5254 -96.6349 0.0000 8.4929 -0.0001

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