GENERAL INFO

Title: /54 54_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475122
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H8BBrN2
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: -2865.17981248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9117 -2.8086 0.0021 4.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8213 -50.1573 -64.4876 -7.2647 -0.0020 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2865.17981248 Eh
Zero-point correction 0.122556 Eh
Thermal correction to Energy 0.131306 Eh
Thermal correction to Enthalpy 0.132250 Eh
Thermal correction to Gibbs Free Energy 0.087837 Eh
Sum of electronic and zero-point Energies -2865.057257 Eh
Sum of electronic and thermal Energies -2865.048507 Eh
Sum of electronic and thermal Enthalpies -2865.047563 Eh
Sum of electronic and thermal Free Energies -2865.091975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9117 -2.8086 0.0021 4.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8213 -50.1573 -64.4876 -7.2647 -0.0020 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2865.80993743 Eh

Energy Value Units
HF -2865.8099374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7207 -2.7177 0.0016 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7642 -50.6113 -64.8188 -7.0610 -0.0009 0.0012

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