GENERAL INFO

Title: 000014279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 2 N 1 O 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: -384.539491746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.4731 0.0001 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6159 -60.8622 -68.2647 0.0008 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -384.539491745 Eh
Zero-point correction 0.046565 Eh
Thermal correction to Energy 0.054944 Eh
Thermal correction to Enthalpy 0.055888 Eh
Thermal correction to Gibbs Free Energy 0.010595 Eh
Sum of electronic and zero-point Energies -384.492927 Eh
Sum of electronic and thermal Energies -384.484548 Eh
Sum of electronic and thermal Enthalpies -384.483604 Eh
Sum of electronic and thermal Free Energies -384.528896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.4731 -0.0001 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6159 -61.7780 -68.2647 -0.0003 -0.0004 0.0000

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