GENERAL INFO

Title: 000011534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -145.330806389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8418 2.5850 0.0004 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2936 -30.2038 -31.8785 0.9844 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -145.330795640 Eh
Zero-point correction 0.035460 Eh
Thermal correction to Energy 0.039868 Eh
Thermal correction to Enthalpy 0.040812 Eh
Thermal correction to Gibbs Free Energy 0.006882 Eh
Sum of electronic and zero-point Energies -145.295335 Eh
Sum of electronic and thermal Energies -145.290928 Eh
Sum of electronic and thermal Enthalpies -145.289983 Eh
Sum of electronic and thermal Free Energies -145.323914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 2.8455 0.0003 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8057 -30.3488 -31.8783 -5.3558 -0.0001 0.0005

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