GENERAL INFO

Title: 000153322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Br 2 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: -294.275911092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3645 -1.6757 -0.5652 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1693 -65.8068 -66.6410 2.4725 1.0995 -0.0746

JOB |

Energies

Energy Value Units
SCF Done: -294.275929398 Eh
Zero-point correction 0.144094 Eh
Thermal correction to Energy 0.154765 Eh
Thermal correction to Enthalpy 0.155710 Eh
Thermal correction to Gibbs Free Energy 0.103993 Eh
Sum of electronic and zero-point Energies -294.131835 Eh
Sum of electronic and thermal Energies -294.121164 Eh
Sum of electronic and thermal Enthalpies -294.120220 Eh
Sum of electronic and thermal Free Energies -294.171937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3494 1.7800 0.0094 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2787 -64.6928 -66.5089 2.8783 -0.2767 0.3031

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