GENERAL INFO

Title: 000100307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81633
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: -654.649865565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 2.6300 -1.0988 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4250 -95.9222 -105.5228 -7.4821 -11.3277 -4.8587

JOB |

Energies

Energy Value Units
SCF Done: -654.649883987 Eh
Zero-point correction 0.163465 Eh
Thermal correction to Energy 0.180460 Eh
Thermal correction to Enthalpy 0.181404 Eh
Thermal correction to Gibbs Free Energy 0.116961 Eh
Sum of electronic and zero-point Energies -654.486419 Eh
Sum of electronic and thermal Energies -654.469424 Eh
Sum of electronic and thermal Enthalpies -654.468480 Eh
Sum of electronic and thermal Free Energies -654.532923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8211 -1.0089 1.3555 4.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2669 -94.4388 -104.2016 -5.8127 11.1641 -0.9899

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