GENERAL INFO

Title: 000262300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Br2O2
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: -829.925061970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6078 0.4821 -5.2564 5.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8323 -137.4033 -143.4980 0.9073 -17.1093 5.1151

JOB |

Energies

Energy Value Units
SCF Done: -829.925066868 Eh
Zero-point correction 0.215599 Eh
Thermal correction to Energy 0.234027 Eh
Thermal correction to Enthalpy 0.234971 Eh
Thermal correction to Gibbs Free Energy 0.165037 Eh
Sum of electronic and zero-point Energies -829.709468 Eh
Sum of electronic and thermal Energies -829.691040 Eh
Sum of electronic and thermal Enthalpies -829.690096 Eh
Sum of electronic and thermal Free Energies -829.760029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7732 -0.2040 5.1895 5.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7290 -136.2293 -141.5013 1.2264 -15.4381 -3.8771

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