GENERAL INFO

Title: 000256810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrNO
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: -375.106364901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9381 1.9110 0.0000 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7757 -57.3891 -63.9649 -8.1391 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -375.106408248 Eh
Zero-point correction 0.108169 Eh
Thermal correction to Energy 0.116665 Eh
Thermal correction to Enthalpy 0.117609 Eh
Thermal correction to Gibbs Free Energy 0.073439 Eh
Sum of electronic and zero-point Energies -374.998240 Eh
Sum of electronic and thermal Energies -374.989743 Eh
Sum of electronic and thermal Enthalpies -374.988799 Eh
Sum of electronic and thermal Free Energies -375.032969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6757 1.3125 0.0000 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0871 -50.3511 -63.9644 -3.2682 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License