GENERAL INFO

Title: 000004353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 1 N 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: -221.685628600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7837 4.1114 -0.9564 4.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9118 -39.4971 -39.7252 2.1373 -0.0983 0.4282

JOB |

Energies

Energy Value Units
SCF Done: -221.685635151 Eh
Zero-point correction 0.061744 Eh
Thermal correction to Energy 0.067967 Eh
Thermal correction to Enthalpy 0.068911 Eh
Thermal correction to Gibbs Free Energy 0.030431 Eh
Sum of electronic and zero-point Energies -221.623891 Eh
Sum of electronic and thermal Energies -221.617668 Eh
Sum of electronic and thermal Enthalpies -221.616724 Eh
Sum of electronic and thermal Free Energies -221.655204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 -4.1979 -0.0015 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0665 -40.3093 -39.5444 5.8791 0.0014 0.0141

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