GENERAL INFO

Title: 000170855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 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: -257.688988814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0171 -1.5819 0.9322 3.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2961 -64.9863 -58.7760 0.4953 2.5023 0.3953

JOB |

Energies

Energy Value Units
SCF Done: -257.689023023 Eh
Zero-point correction 0.091422 Eh
Thermal correction to Energy 0.100307 Eh
Thermal correction to Enthalpy 0.101251 Eh
Thermal correction to Gibbs Free Energy 0.055033 Eh
Sum of electronic and zero-point Energies -257.597601 Eh
Sum of electronic and thermal Energies -257.588716 Eh
Sum of electronic and thermal Enthalpies -257.587772 Eh
Sum of electronic and thermal Free Energies -257.633990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0630 -3.3910 -0.9866 3.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7077 -66.8000 -58.9597 0.8258 0.8630 -2.8656

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