GENERAL INFO

Title: 000162403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.508333704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5879 -0.1192 0.0110 0.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3776 -72.3924 -82.0129 -6.2148 0.1145 0.1261

JOB |

Energies

Energy Value Units
SCF Done: -563.508293619 Eh
Zero-point correction 0.123334 Eh
Thermal correction to Energy 0.134324 Eh
Thermal correction to Enthalpy 0.135268 Eh
Thermal correction to Gibbs Free Energy 0.085819 Eh
Sum of electronic and zero-point Energies -563.384960 Eh
Sum of electronic and thermal Energies -563.373970 Eh
Sum of electronic and thermal Enthalpies -563.373026 Eh
Sum of electronic and thermal Free Energies -563.422475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 0.1743 -0.0010 0.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5954 -71.1749 -82.0195 -6.1659 -0.0068 -0.0072

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