GENERAL INFO

Title: 000130261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 3
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: -680.514465125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9404 1.6769 -0.3378 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0886 -97.5804 -113.3397 -1.9675 5.6707 3.1058

JOB |

Energies

Energy Value Units
SCF Done: -680.514512148 Eh
Zero-point correction 0.247537 Eh
Thermal correction to Energy 0.262037 Eh
Thermal correction to Enthalpy 0.262981 Eh
Thermal correction to Gibbs Free Energy 0.204093 Eh
Sum of electronic and zero-point Energies -680.266975 Eh
Sum of electronic and thermal Energies -680.252476 Eh
Sum of electronic and thermal Enthalpies -680.251531 Eh
Sum of electronic and thermal Free Energies -680.310419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9182 1.5201 0.9125 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3907 -97.0015 -113.3304 2.6909 6.6345 -0.4196

Report data Creative Commons License
This HTML file Creative Commons License