GENERAL INFO

Title: 000262267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO
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: -589.793665655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3397 2.0614 -0.8859 2.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4653 -96.8435 -93.9549 7.4977 -5.8318 5.1676

JOB |

Energies

Energy Value Units
SCF Done: -589.793706225 Eh
Zero-point correction 0.198914 Eh
Thermal correction to Energy 0.212523 Eh
Thermal correction to Enthalpy 0.213467 Eh
Thermal correction to Gibbs Free Energy 0.156756 Eh
Sum of electronic and zero-point Energies -589.594792 Eh
Sum of electronic and thermal Energies -589.581183 Eh
Sum of electronic and thermal Enthalpies -589.580239 Eh
Sum of electronic and thermal Free Energies -589.636950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5233 0.9861 1.8799 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0659 -89.1074 -99.8637 -2.3678 -7.7773 -1.0016

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