GENERAL INFO

Title: 000221274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Br2O2
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: -450.584279943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4463 -2.1307 -0.3245 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5885 -85.9134 -87.7913 1.9448 7.6916 -1.4101

JOB |

Energies

Energy Value Units
SCF Done: -450.584240662 Eh
Zero-point correction 0.182297 Eh
Thermal correction to Energy 0.194887 Eh
Thermal correction to Enthalpy 0.195831 Eh
Thermal correction to Gibbs Free Energy 0.140725 Eh
Sum of electronic and zero-point Energies -450.401944 Eh
Sum of electronic and thermal Energies -450.389354 Eh
Sum of electronic and thermal Enthalpies -450.388410 Eh
Sum of electronic and thermal Free Energies -450.443516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 -1.6023 1.2223 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2427 -81.6672 -83.4326 7.7295 4.5178 0.9182

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