GENERAL INFO

Title: 000029859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -487.146503382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 4.1653 0.0002 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4918 -62.9475 -74.1896 -7.3057 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -487.146518401 Eh
Zero-point correction 0.097626 Eh
Thermal correction to Energy 0.106211 Eh
Thermal correction to Enthalpy 0.107155 Eh
Thermal correction to Gibbs Free Energy 0.062663 Eh
Sum of electronic and zero-point Energies -487.048892 Eh
Sum of electronic and thermal Energies -487.040308 Eh
Sum of electronic and thermal Enthalpies -487.039363 Eh
Sum of electronic and thermal Free Energies -487.083855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1636 4.3469 0.0002 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6854 -64.1959 -74.1897 -14.5380 -0.0003 0.0012

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