GENERAL INFO

Title: 000006889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -525.191613591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3906 4.9014 -0.0007 5.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6114 -70.4436 -78.5669 -4.9257 0.0034 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -525.191574216 Eh
Zero-point correction 0.102494 Eh
Thermal correction to Energy 0.112091 Eh
Thermal correction to Enthalpy 0.113035 Eh
Thermal correction to Gibbs Free Energy 0.066129 Eh
Sum of electronic and zero-point Energies -525.089080 Eh
Sum of electronic and thermal Energies -525.079483 Eh
Sum of electronic and thermal Enthalpies -525.078539 Eh
Sum of electronic and thermal Free Energies -525.125445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6457 5.3400 0.0007 5.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1556 -71.2258 -78.5672 13.4132 0.0036 -0.0019

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