GENERAL INFO

Title: 000083093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Br 1 O 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: -167.598779298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 -1.5886 -0.7109 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6190 -33.3093 -36.4057 -0.2429 -4.0024 1.5643

JOB |

Energies

Energy Value Units
SCF Done: -167.598699810 Eh
Zero-point correction 0.068945 Eh
Thermal correction to Energy 0.074290 Eh
Thermal correction to Enthalpy 0.075234 Eh
Thermal correction to Gibbs Free Energy 0.039196 Eh
Sum of electronic and zero-point Energies -167.529755 Eh
Sum of electronic and thermal Energies -167.524410 Eh
Sum of electronic and thermal Enthalpies -167.523466 Eh
Sum of electronic and thermal Free Energies -167.559504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5995 0.0914 1.6361 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0434 -31.3427 -34.9634 -2.6945 2.5597 1.1103

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