GENERAL INFO

Title: 000013259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 N 2
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: -588.382914717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4389 4.8920 1.1806 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9958 -91.4288 -103.8393 -7.4475 -1.6526 -0.2837

JOB |

Energies

Energy Value Units
SCF Done: -588.382926139 Eh
Zero-point correction 0.244292 Eh
Thermal correction to Energy 0.259288 Eh
Thermal correction to Enthalpy 0.260233 Eh
Thermal correction to Gibbs Free Energy 0.201071 Eh
Sum of electronic and zero-point Energies -588.138634 Eh
Sum of electronic and thermal Energies -588.123638 Eh
Sum of electronic and thermal Enthalpies -588.122694 Eh
Sum of electronic and thermal Free Energies -588.181855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9745 3.8250 0.9196 5.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0355 -83.8011 -103.7879 -1.3494 -1.0570 0.0605

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