GENERAL INFO

Title: 000011253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 1 N 1 O 2
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: -296.763472771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 2.2793 1.1714 3.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0707 -41.6740 -46.3189 0.6923 0.1023 1.6366

JOB |

Energies

Energy Value Units
SCF Done: -296.763464849 Eh
Zero-point correction 0.066010 Eh
Thermal correction to Energy 0.072738 Eh
Thermal correction to Enthalpy 0.073682 Eh
Thermal correction to Gibbs Free Energy 0.033349 Eh
Sum of electronic and zero-point Energies -296.697455 Eh
Sum of electronic and thermal Energies -296.690727 Eh
Sum of electronic and thermal Enthalpies -296.689783 Eh
Sum of electronic and thermal Free Energies -296.730116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 3.1168 -1.6280 3.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3529 -42.6562 -45.4930 4.5041 -2.3211 -2.3831

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