GENERAL INFO

Title: 000007851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -147.749744857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7131 -1.4947 0.1174 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8921 -35.4648 -33.0459 3.7564 0.9870 -0.6923

JOB |

Energies

Energy Value Units
SCF Done: -147.749715526 Eh
Zero-point correction 0.081595 Eh
Thermal correction to Energy 0.087260 Eh
Thermal correction to Enthalpy 0.088205 Eh
Thermal correction to Gibbs Free Energy 0.051840 Eh
Sum of electronic and zero-point Energies -147.668121 Eh
Sum of electronic and thermal Energies -147.662455 Eh
Sum of electronic and thermal Enthalpies -147.661511 Eh
Sum of electronic and thermal Free Energies -147.697875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 1.5838 -0.0066 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9861 -35.0120 -32.8808 5.4587 -0.0308 0.0163

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