GENERAL INFO

Title: /31 31_HAT_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474592
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H10BN
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: -428.137065835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 -5.9214 0.0001 6.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8380 -69.2789 -71.1929 -13.1143 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -428.137065835 Eh
Zero-point correction 0.170551 Eh
Thermal correction to Energy 0.178949 Eh
Thermal correction to Enthalpy 0.179893 Eh
Thermal correction to Gibbs Free Energy 0.137563 Eh
Sum of electronic and zero-point Energies -427.966515 Eh
Sum of electronic and thermal Energies -427.958117 Eh
Sum of electronic and thermal Enthalpies -427.957173 Eh
Sum of electronic and thermal Free Energies -427.999503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 -5.9214 0.0001 6.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8380 -69.2789 -71.1929 -13.1143 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -428.591377622 Eh

Energy Value Units
HF -428.5913776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 -5.8450 0.0000 6.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7026 -69.1594 -71.5478 -12.9280 0.0004 0.0004

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