GENERAL INFO

Title: /23 23_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474398
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H14BN
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: -735.108154018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9471 0.0001 -2.7187 7.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5473 -111.7901 -109.2178 0.0007 -2.8465 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -735.108154018 Eh
Zero-point correction 0.268237 Eh
Thermal correction to Energy 0.282127 Eh
Thermal correction to Enthalpy 0.283071 Eh
Thermal correction to Gibbs Free Energy 0.225903 Eh
Sum of electronic and zero-point Energies -734.839917 Eh
Sum of electronic and thermal Energies -734.826027 Eh
Sum of electronic and thermal Enthalpies -734.825083 Eh
Sum of electronic and thermal Free Energies -734.882251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9471 0.0001 -2.7187 7.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5472 -111.7900 -109.2178 0.0006 -2.8465 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -735.879501510 Eh

Energy Value Units
HF -735.8795015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8277 0.0001 -2.6092 7.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7349 -112.3309 -109.5276 0.0007 -2.9456 -0.0015

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