GENERAL INFO

Title: 000138931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 N 1 O 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: -260.876795962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0810 3.1280 -0.5023 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5904 -44.7637 -45.0925 1.1213 -0.1600 0.8731

JOB |

Energies

Energy Value Units
SCF Done: -260.876768087 Eh
Zero-point correction 0.087390 Eh
Thermal correction to Energy 0.095095 Eh
Thermal correction to Enthalpy 0.096039 Eh
Thermal correction to Gibbs Free Energy 0.054757 Eh
Sum of electronic and zero-point Energies -260.789378 Eh
Sum of electronic and thermal Energies -260.781673 Eh
Sum of electronic and thermal Enthalpies -260.780729 Eh
Sum of electronic and thermal Free Energies -260.822011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 3.1019 1.1452 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8613 -45.5560 -45.6811 -4.9436 -1.2907 -1.3068

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