GENERAL INFO

Title: 000011422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 N 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: -339.237772588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 2.0770 0.0482 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0555 -57.1168 -68.0187 5.9477 -0.0674 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -339.237752990 Eh
Zero-point correction 0.132050 Eh
Thermal correction to Energy 0.141291 Eh
Thermal correction to Enthalpy 0.142235 Eh
Thermal correction to Gibbs Free Energy 0.096773 Eh
Sum of electronic and zero-point Energies -339.105703 Eh
Sum of electronic and thermal Energies -339.096462 Eh
Sum of electronic and thermal Enthalpies -339.095518 Eh
Sum of electronic and thermal Free Energies -339.140980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8472 1.8964 0.0455 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6343 -51.0590 -68.0185 3.7107 -0.1118 -0.0409

Report data Creative Commons License
This HTML file Creative Commons License