GENERAL INFO

Title: 000285907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2O2
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: -755.064657161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 1.2835 0.2278 1.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7227 -113.1116 -142.8341 -11.0310 3.0478 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -755.064693955 Eh
Zero-point correction 0.227917 Eh
Thermal correction to Energy 0.245788 Eh
Thermal correction to Enthalpy 0.246732 Eh
Thermal correction to Gibbs Free Energy 0.177260 Eh
Sum of electronic and zero-point Energies -754.836777 Eh
Sum of electronic and thermal Energies -754.818906 Eh
Sum of electronic and thermal Enthalpies -754.817961 Eh
Sum of electronic and thermal Free Energies -754.887434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -0.1219 -1.2646 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3834 -142.5267 -113.2029 3.4788 -10.9559 -3.7015

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