GENERAL INFO

Title: 000287926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrN
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -264.272889289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6846 0.7089 0.3986 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1588 -51.5608 -53.1147 -2.7601 0.0782 -0.9179

JOB |

Energies

Energy Value Units
SCF Done: -264.272884692 Eh
Zero-point correction 0.141155 Eh
Thermal correction to Energy 0.150506 Eh
Thermal correction to Enthalpy 0.151451 Eh
Thermal correction to Gibbs Free Energy 0.105347 Eh
Sum of electronic and zero-point Energies -264.131729 Eh
Sum of electronic and thermal Energies -264.122378 Eh
Sum of electronic and thermal Enthalpies -264.121434 Eh
Sum of electronic and thermal Free Energies -264.167537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6738 -0.7854 0.3188 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6568 -51.4817 -53.1125 -3.1976 0.5913 0.9681

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