GENERAL INFO

Title: 000099357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 N 2 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: -620.925046589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4516 0.5259 -0.0276 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0262 -96.1355 -93.6497 -7.2981 0.2941 -0.9511

JOB |

Energies

Energy Value Units
SCF Done: -620.925083145 Eh
Zero-point correction 0.168025 Eh
Thermal correction to Energy 0.181834 Eh
Thermal correction to Enthalpy 0.182778 Eh
Thermal correction to Gibbs Free Energy 0.124120 Eh
Sum of electronic and zero-point Energies -620.757058 Eh
Sum of electronic and thermal Energies -620.743250 Eh
Sum of electronic and thermal Enthalpies -620.742305 Eh
Sum of electronic and thermal Free Energies -620.800964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4890 0.4089 -0.0288 1.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8168 -96.9005 -93.8568 6.6989 -0.4817 1.1651

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