GENERAL INFO

Title: 000282583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrO3
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: -892.290099046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5883 -3.1588 0.6871 3.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2649 -141.4654 -127.3880 -0.6530 -3.4010 -7.1231

JOB |

Energies

Energy Value Units
SCF Done: -892.290025879 Eh
Zero-point correction 0.228658 Eh
Thermal correction to Energy 0.245974 Eh
Thermal correction to Enthalpy 0.246918 Eh
Thermal correction to Gibbs Free Energy 0.180666 Eh
Sum of electronic and zero-point Energies -892.061368 Eh
Sum of electronic and thermal Energies -892.044052 Eh
Sum of electronic and thermal Enthalpies -892.043107 Eh
Sum of electronic and thermal Free Energies -892.109359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5979 3.2265 0.0919 3.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5073 -136.0544 -131.5623 -0.1629 3.8586 -10.3983

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