GENERAL INFO

Title: 000283274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN2O
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: -662.355108136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6283 1.6144 -0.3426 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5544 -107.6407 -104.8174 -13.2932 -3.1802 1.1918

JOB |

Energies

Energy Value Units
SCF Done: -662.355132253 Eh
Zero-point correction 0.225674 Eh
Thermal correction to Energy 0.241268 Eh
Thermal correction to Enthalpy 0.242213 Eh
Thermal correction to Gibbs Free Energy 0.180551 Eh
Sum of electronic and zero-point Energies -662.129458 Eh
Sum of electronic and thermal Energies -662.113864 Eh
Sum of electronic and thermal Enthalpies -662.112920 Eh
Sum of electronic and thermal Free Energies -662.174582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7156 1.0621 -0.6542 6.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6517 -105.2014 -104.8944 -11.8515 -2.5565 2.0155

Report data Creative Commons License
This HTML file Creative Commons License