GENERAL INFO

Title: 000079266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -527.501073443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0560 0.0072 -0.7247 3.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4223 -74.3907 -79.8478 0.0603 -0.1424 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -527.501090677 Eh
Zero-point correction 0.146471 Eh
Thermal correction to Energy 0.157741 Eh
Thermal correction to Enthalpy 0.158685 Eh
Thermal correction to Gibbs Free Energy 0.106006 Eh
Sum of electronic and zero-point Energies -527.354620 Eh
Sum of electronic and thermal Energies -527.343350 Eh
Sum of electronic and thermal Enthalpies -527.342406 Eh
Sum of electronic and thermal Free Energies -527.395085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0244 0.0005 0.8464 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4105 -74.3907 -79.7730 -0.0019 -2.3614 -0.0001

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