GENERAL INFO

Title: 000289722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO2
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: -779.142620825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 0.5687 1.4638 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4267 -102.3483 -127.8207 6.0964 -5.8526 1.0516

JOB |

Energies

Energy Value Units
SCF Done: -779.142626215 Eh
Zero-point correction 0.221500 Eh
Thermal correction to Energy 0.237633 Eh
Thermal correction to Enthalpy 0.238578 Eh
Thermal correction to Gibbs Free Energy 0.176173 Eh
Sum of electronic and zero-point Energies -778.921127 Eh
Sum of electronic and thermal Energies -778.904993 Eh
Sum of electronic and thermal Enthalpies -778.904049 Eh
Sum of electronic and thermal Free Energies -778.966453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0910 -0.1674 -1.3131 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5528 -98.6196 -128.4801 -4.9211 -4.9761 -1.2010

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