GENERAL INFO

Title: 000232245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23BrO2
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: -634.077637888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7883 1.9379 1.1999 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6944 -107.0072 -105.5618 3.3103 -1.4001 2.5654

JOB |

Energies

Energy Value Units
SCF Done: -634.077552995 Eh
Zero-point correction 0.329304 Eh
Thermal correction to Energy 0.348959 Eh
Thermal correction to Enthalpy 0.349903 Eh
Thermal correction to Gibbs Free Energy 0.274707 Eh
Sum of electronic and zero-point Energies -633.748249 Eh
Sum of electronic and thermal Energies -633.728594 Eh
Sum of electronic and thermal Enthalpies -633.727650 Eh
Sum of electronic and thermal Free Energies -633.802846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5618 1.5842 0.9313 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7959 -99.7415 -103.7142 3.7636 -5.2986 0.2517

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