GENERAL INFO

Title: /28 28_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474492
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN2
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: -713.065857091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0014 -1.4641 2.9416 7.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6541 -101.3722 -106.7772 0.6316 2.4966 -4.8299

JOB |

Energies

Energy Value Units
SCF Done: -713.065857091 Eh
Zero-point correction 0.251105 Eh
Thermal correction to Energy 0.264390 Eh
Thermal correction to Enthalpy 0.265334 Eh
Thermal correction to Gibbs Free Energy 0.209763 Eh
Sum of electronic and zero-point Energies -712.814753 Eh
Sum of electronic and thermal Energies -712.801467 Eh
Sum of electronic and thermal Enthalpies -712.800523 Eh
Sum of electronic and thermal Free Energies -712.856094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0014 -1.4641 2.9416 7.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6541 -101.3722 -106.7772 0.6316 2.4966 -4.8299

JOB |

Energies

Energy Value Units
SCF Done: -713.817262151 Eh

Energy Value Units
HF -713.8172622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8368 -1.4260 2.8178 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1833 -101.9256 -107.3206 0.5264 2.5879 -4.8158

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