GENERAL INFO

Title: 000154847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 2 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: -369.690754045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9966 -0.9184 2.5344 4.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6608 -66.5288 -68.1020 -1.5975 2.1360 -0.5663

JOB |

Energies

Energy Value Units
SCF Done: -369.690772854 Eh
Zero-point correction 0.080542 Eh
Thermal correction to Energy 0.089594 Eh
Thermal correction to Enthalpy 0.090538 Eh
Thermal correction to Gibbs Free Energy 0.042817 Eh
Sum of electronic and zero-point Energies -369.610230 Eh
Sum of electronic and thermal Energies -369.601179 Eh
Sum of electronic and thermal Enthalpies -369.600235 Eh
Sum of electronic and thermal Free Energies -369.647956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 -0.7445 3.1690 4.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0739 -71.1418 -67.1242 -10.3228 1.2059 3.1281

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