GENERAL INFO

Title: 000002036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 2 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: -654.649866000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0569 2.6319 -1.1037 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4262 -95.9243 -105.5279 -7.4453 -11.3427 -4.8522

JOB |

Energies

Energy Value Units
SCF Done: -654.649884977 Eh
Zero-point correction 0.163467 Eh
Thermal correction to Energy 0.180460 Eh
Thermal correction to Enthalpy 0.181404 Eh
Thermal correction to Gibbs Free Energy 0.116968 Eh
Sum of electronic and zero-point Energies -654.486418 Eh
Sum of electronic and thermal Energies -654.469425 Eh
Sum of electronic and thermal Enthalpies -654.468481 Eh
Sum of electronic and thermal Free Energies -654.532917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8235 -1.0103 1.3592 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2382 -94.4661 -104.2086 -5.8491 11.1788 -0.9707

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