GENERAL INFO

Title: 000021647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 1 O 3
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: -524.121676681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0152 -1.5059 -0.0029 6.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0061 -66.9192 -73.0828 4.2783 -0.0029 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -524.121710180 Eh
Zero-point correction 0.093142 Eh
Thermal correction to Energy 0.101993 Eh
Thermal correction to Enthalpy 0.102937 Eh
Thermal correction to Gibbs Free Energy 0.057934 Eh
Sum of electronic and zero-point Energies -524.028568 Eh
Sum of electronic and thermal Energies -524.019718 Eh
Sum of electronic and thermal Enthalpies -524.018773 Eh
Sum of electronic and thermal Free Energies -524.063776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7481 -3.9890 -0.0009 6.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2231 -69.8247 -73.0830 -2.0884 -0.0093 0.0079

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