GENERAL INFO

Title: 000015531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 2 N 1 O 1
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: -424.730243682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2115 1.6089 0.0003 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0141 -75.2380 -83.3591 5.4608 -0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -424.730243433 Eh
Zero-point correction 0.080468 Eh
Thermal correction to Energy 0.090808 Eh
Thermal correction to Enthalpy 0.091752 Eh
Thermal correction to Gibbs Free Energy 0.042208 Eh
Sum of electronic and zero-point Energies -424.649775 Eh
Sum of electronic and thermal Energies -424.639435 Eh
Sum of electronic and thermal Enthalpies -424.638491 Eh
Sum of electronic and thermal Free Energies -424.688035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6295 -3.2011 0.0003 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2362 -101.1688 -83.3591 -3.9662 -0.0003 0.0016

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