GENERAL INFO

Title: 000069025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 2 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: -234.489775566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1043 -0.0042 4.6882 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8316 -54.6807 -53.2346 0.0068 -5.7804 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -234.489779230 Eh
Zero-point correction 0.053583 Eh
Thermal correction to Energy 0.060733 Eh
Thermal correction to Enthalpy 0.061677 Eh
Thermal correction to Gibbs Free Energy 0.018645 Eh
Sum of electronic and zero-point Energies -234.436196 Eh
Sum of electronic and thermal Energies -234.429046 Eh
Sum of electronic and thermal Enthalpies -234.428102 Eh
Sum of electronic and thermal Free Energies -234.471134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 2.2556 -4.6174 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6806 -44.7056 -54.0115 0.0185 -0.0102 -9.3693

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