GENERAL INFO

Title: 000023374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -185.776285021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0988 -1.2874 0.5014 1.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4625 -37.4114 -39.8236 -3.1167 -0.4449 -0.0691

JOB |

Energies

Energy Value Units
SCF Done: -185.776306791 Eh
Zero-point correction 0.086054 Eh
Thermal correction to Energy 0.092435 Eh
Thermal correction to Enthalpy 0.093379 Eh
Thermal correction to Gibbs Free Energy 0.054922 Eh
Sum of electronic and zero-point Energies -185.690253 Eh
Sum of electronic and thermal Energies -185.683872 Eh
Sum of electronic and thermal Enthalpies -185.682928 Eh
Sum of electronic and thermal Free Energies -185.721385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 0.9120 -0.5311 1.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2518 -36.8453 -39.8557 -3.7940 0.8174 0.0581

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