GENERAL INFO

Title: /2 2_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474326
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H6BN5
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: -644.454767787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8026 0.0005 0.9959 12.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9247 -103.4848 -77.4588 -0.0012 -6.9633 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -644.454767787 Eh
Zero-point correction 0.146803 Eh
Thermal correction to Energy 0.157999 Eh
Thermal correction to Enthalpy 0.158943 Eh
Thermal correction to Gibbs Free Energy 0.108452 Eh
Sum of electronic and zero-point Energies -644.307964 Eh
Sum of electronic and thermal Energies -644.296769 Eh
Sum of electronic and thermal Enthalpies -644.295825 Eh
Sum of electronic and thermal Free Energies -644.346316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8026 0.0005 0.9959 12.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9247 -103.4848 -77.4588 -0.0012 -6.9633 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -645.159562347 Eh

Energy Value Units
HF -645.1595623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8715 0.0004 0.8714 12.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8234 -104.6775 -77.5474 -0.0012 -7.3126 0.0129

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