GENERAL INFO

Title: 000068423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -257.502567457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1168 0.1421 2.5043 3.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6486 -41.0722 -34.2339 0.0339 -0.8981 0.2044

JOB |

Energies

Energy Value Units
SCF Done: -257.502587063 Eh
Zero-point correction 0.038523 Eh
Thermal correction to Energy 0.043808 Eh
Thermal correction to Enthalpy 0.044752 Eh
Thermal correction to Gibbs Free Energy 0.007218 Eh
Sum of electronic and zero-point Energies -257.464064 Eh
Sum of electronic and thermal Energies -257.458779 Eh
Sum of electronic and thermal Enthalpies -257.457835 Eh
Sum of electronic and thermal Free Energies -257.495369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7996 -0.1368 2.7413 3.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6844 -41.0730 -34.2764 -0.1163 4.0992 -0.1990

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