GENERAL INFO

Title: /43 43_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474868
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN
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: -430.559689007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6517 -0.1602 -1.3500 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1883 -63.2815 -73.2376 -0.2451 0.9242 1.3185

JOB |

Energies

Energy Value Units
SCF Done: -430.559689007 Eh
Zero-point correction 0.218116 Eh
Thermal correction to Energy 0.227861 Eh
Thermal correction to Enthalpy 0.228806 Eh
Thermal correction to Gibbs Free Energy 0.182089 Eh
Sum of electronic and zero-point Energies -430.341573 Eh
Sum of electronic and thermal Energies -430.331828 Eh
Sum of electronic and thermal Enthalpies -430.330883 Eh
Sum of electronic and thermal Free Energies -430.377600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6517 -0.1602 -1.3500 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1883 -63.2815 -73.2376 -0.2451 0.9242 1.3185

JOB |

Energies

Energy Value Units
SCF Done: -431.017757297 Eh

Energy Value Units
HF -431.0177573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5736 -0.1645 -1.3322 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2633 -63.5811 -73.5787 -0.2380 1.0715 1.3551

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