GENERAL INFO

Title: 000229779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O2
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: -563.548789122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0237 0.1818 0.9601 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3749 -100.4559 -102.5168 -5.1070 -3.1931 -4.0282

JOB |

Energies

Energy Value Units
SCF Done: -563.548813805 Eh
Zero-point correction 0.176951 Eh
Thermal correction to Energy 0.189904 Eh
Thermal correction to Enthalpy 0.190849 Eh
Thermal correction to Gibbs Free Energy 0.133077 Eh
Sum of electronic and zero-point Energies -563.371863 Eh
Sum of electronic and thermal Energies -563.358909 Eh
Sum of electronic and thermal Enthalpies -563.357965 Eh
Sum of electronic and thermal Free Energies -563.415737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0696 -0.5589 -0.5222 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3483 -104.2194 -98.1810 4.2094 -1.5874 -2.1353

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