GENERAL INFO

Title: 000221913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO2
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: -629.303854041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1148 0.2013 0.0060 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4020 -105.9513 -91.5522 -5.0993 0.0719 0.2766

JOB |

Energies

Energy Value Units
SCF Done: -629.303844081 Eh
Zero-point correction 0.242031 Eh
Thermal correction to Energy 0.257189 Eh
Thermal correction to Enthalpy 0.258133 Eh
Thermal correction to Gibbs Free Energy 0.193576 Eh
Sum of electronic and zero-point Energies -629.061813 Eh
Sum of electronic and thermal Energies -629.046655 Eh
Sum of electronic and thermal Enthalpies -629.045711 Eh
Sum of electronic and thermal Free Energies -629.110268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1196 -0.1023 -0.0092 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5369 -105.1232 -91.5487 3.3902 0.0356 -0.1324

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