GENERAL INFO

Title: 000011151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -489.450822060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8816 -0.9721 0.3302 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9618 -71.6012 -76.3408 -3.5290 3.0699 -0.0705

JOB |

Energies

Energy Value Units
SCF Done: -489.450817099 Eh
Zero-point correction 0.139381 Eh
Thermal correction to Energy 0.150838 Eh
Thermal correction to Enthalpy 0.151782 Eh
Thermal correction to Gibbs Free Energy 0.099288 Eh
Sum of electronic and zero-point Energies -489.311436 Eh
Sum of electronic and thermal Energies -489.299979 Eh
Sum of electronic and thermal Enthalpies -489.299035 Eh
Sum of electronic and thermal Free Energies -489.351529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8209 -1.1306 -0.0098 2.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1605 -71.9296 -75.8892 5.6825 1.9408 -1.2457

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