GENERAL INFO

Title: 000236002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrO
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: -592.140195762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 -1.0723 0.7926 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2721 -91.0626 -100.8985 6.9802 -1.2690 -2.0740

JOB |

Energies

Energy Value Units
SCF Done: -592.140170542 Eh
Zero-point correction 0.239931 Eh
Thermal correction to Energy 0.256169 Eh
Thermal correction to Enthalpy 0.257113 Eh
Thermal correction to Gibbs Free Energy 0.193411 Eh
Sum of electronic and zero-point Energies -591.900240 Eh
Sum of electronic and thermal Energies -591.884002 Eh
Sum of electronic and thermal Enthalpies -591.883058 Eh
Sum of electronic and thermal Free Energies -591.946760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7475 -1.2406 -0.6484 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9747 -90.4411 -101.1683 -7.3509 -1.4621 1.4300

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