GENERAL INFO

Title: 000009412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -584.095538072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0856 2.7085 0.0006 4.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8810 -98.6178 -86.1441 10.1053 0.0009 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -584.095503972 Eh
Zero-point correction 0.184557 Eh
Thermal correction to Energy 0.197587 Eh
Thermal correction to Enthalpy 0.198531 Eh
Thermal correction to Gibbs Free Energy 0.144419 Eh
Sum of electronic and zero-point Energies -583.910947 Eh
Sum of electronic and thermal Energies -583.897917 Eh
Sum of electronic and thermal Enthalpies -583.896973 Eh
Sum of electronic and thermal Free Energies -583.951084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 3.6651 0.0003 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1651 -85.7647 -86.1437 -14.5616 0.0021 -0.0003

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