GENERAL INFO

Title: 000020195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 1 N 2 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: -546.014885796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1945 -0.2171 1.1767 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9161 -77.1376 -84.6647 -10.9098 5.5657 -1.6014

JOB |

Energies

Energy Value Units
SCF Done: -546.014870033 Eh
Zero-point correction 0.178963 Eh
Thermal correction to Energy 0.192805 Eh
Thermal correction to Enthalpy 0.193749 Eh
Thermal correction to Gibbs Free Energy 0.132556 Eh
Sum of electronic and zero-point Energies -545.835907 Eh
Sum of electronic and thermal Energies -545.822065 Eh
Sum of electronic and thermal Enthalpies -545.821121 Eh
Sum of electronic and thermal Free Energies -545.882314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2771 0.0694 -0.9438 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6202 -80.5811 -80.4065 1.7973 12.4787 5.3705

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