GENERAL INFO

Title: 000095100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -309.529473305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6277 -1.9624 0.0027 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5780 -59.2624 -56.2688 -1.3228 -0.0006 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -309.529472896 Eh
Zero-point correction 0.055153 Eh
Thermal correction to Energy 0.063307 Eh
Thermal correction to Enthalpy 0.064251 Eh
Thermal correction to Gibbs Free Energy 0.019804 Eh
Sum of electronic and zero-point Energies -309.474319 Eh
Sum of electronic and thermal Energies -309.466166 Eh
Sum of electronic and thermal Enthalpies -309.465222 Eh
Sum of electronic and thermal Free Energies -309.509669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.6435 2.8380 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2670 -65.4564 -58.3748 -0.0002 0.0010 2.2604

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