GENERAL INFO

Title: 000101235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -300.236839614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 0.9786 -0.7087 1.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6647 -51.8943 -53.2273 8.8633 -5.8915 1.2875

JOB |

Energies

Energy Value Units
SCF Done: -300.236802037 Eh
Zero-point correction 0.118545 Eh
Thermal correction to Energy 0.127183 Eh
Thermal correction to Enthalpy 0.128127 Eh
Thermal correction to Gibbs Free Energy 0.084251 Eh
Sum of electronic and zero-point Energies -300.118257 Eh
Sum of electronic and thermal Energies -300.109619 Eh
Sum of electronic and thermal Enthalpies -300.108675 Eh
Sum of electronic and thermal Free Energies -300.152551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7917 0.9137 0.0571 1.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3963 -41.9650 -51.6039 -1.8963 -0.0912 0.0138

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