GENERAL INFO

Title: 000223548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O2
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: -715.798484921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2370 1.3217 0.1907 2.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1504 -117.4767 -127.4271 -0.1381 -0.4099 1.2307

JOB |

Energies

Energy Value Units
SCF Done: -715.798408696 Eh
Zero-point correction 0.198296 Eh
Thermal correction to Energy 0.215224 Eh
Thermal correction to Enthalpy 0.216168 Eh
Thermal correction to Gibbs Free Energy 0.149031 Eh
Sum of electronic and zero-point Energies -715.600112 Eh
Sum of electronic and thermal Energies -715.583185 Eh
Sum of electronic and thermal Enthalpies -715.582241 Eh
Sum of electronic and thermal Free Energies -715.649378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2706 1.2767 0.0115 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3550 -118.0265 -127.5837 0.6253 0.0324 0.0071

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