GENERAL INFO

Title: 000001808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 N 2 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: -429.220182923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 2.5568 -0.0245 3.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0531 -73.3236 -69.3283 -11.1710 0.0501 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -429.220187788 Eh
Zero-point correction 0.102981 Eh
Thermal correction to Energy 0.111162 Eh
Thermal correction to Enthalpy 0.112106 Eh
Thermal correction to Gibbs Free Energy 0.068570 Eh
Sum of electronic and zero-point Energies -429.117206 Eh
Sum of electronic and thermal Energies -429.109026 Eh
Sum of electronic and thermal Enthalpies -429.108081 Eh
Sum of electronic and thermal Free Energies -429.151618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6228 1.9061 -0.0272 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4454 -77.2198 -69.3278 -7.4747 0.0827 0.0238

Report data Creative Commons License
This HTML file Creative Commons License