GENERAL INFO

Title: 000038706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -527.605759089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7104 -7.2292 0.8297 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5481 -77.3567 -82.0204 2.7933 -1.4836 -2.0452

JOB |

Energies

Energy Value Units
SCF Done: -527.605744005 Eh
Zero-point correction 0.146287 Eh
Thermal correction to Energy 0.158093 Eh
Thermal correction to Enthalpy 0.159037 Eh
Thermal correction to Gibbs Free Energy 0.107648 Eh
Sum of electronic and zero-point Energies -527.459457 Eh
Sum of electronic and thermal Energies -527.447651 Eh
Sum of electronic and thermal Enthalpies -527.446707 Eh
Sum of electronic and thermal Free Energies -527.498096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2365 6.5554 0.0012 7.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7307 -76.9372 -82.6428 7.6081 -0.0014 -0.0454

Report data Creative Commons License
This HTML file Creative Commons License