GENERAL INFO

Title: 000018129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 N 2 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: -468.494557456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4569 -3.3587 0.0004 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7158 -63.4478 -78.5233 18.2146 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -468.494613218 Eh
Zero-point correction 0.131658 Eh
Thermal correction to Energy 0.142134 Eh
Thermal correction to Enthalpy 0.143078 Eh
Thermal correction to Gibbs Free Energy 0.093867 Eh
Sum of electronic and zero-point Energies -468.362956 Eh
Sum of electronic and thermal Energies -468.352480 Eh
Sum of electronic and thermal Enthalpies -468.351535 Eh
Sum of electronic and thermal Free Energies -468.400746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8866 -3.7094 0.0004 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6805 -59.8017 -78.5241 19.3707 -0.0011 -0.0004

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