GENERAL INFO

Title: 000006332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Br 1
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: -92.4742136575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4201 -0.8456 0.0000 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3869 -28.3133 -28.9639 0.4435 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.4741934874 Eh
Zero-point correction 0.064921 Eh
Thermal correction to Energy 0.069144 Eh
Thermal correction to Enthalpy 0.070088 Eh
Thermal correction to Gibbs Free Energy 0.037395 Eh
Sum of electronic and zero-point Energies -92.409273 Eh
Sum of electronic and thermal Energies -92.405050 Eh
Sum of electronic and thermal Enthalpies -92.404106 Eh
Sum of electronic and thermal Free Energies -92.436799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4672 0.6963 0.0000 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3430 -28.2766 -28.9638 1.3034 0.0000 0.0000

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