GENERAL INFO

Title: 000228766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13BrO2
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: -437.829219145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5022 0.8842 -1.7675 2.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4423 -74.2817 -72.2636 -10.0061 -1.4156 -2.9616

JOB |

Energies

Energy Value Units
SCF Done: -437.829256062 Eh
Zero-point correction 0.189752 Eh
Thermal correction to Energy 0.202272 Eh
Thermal correction to Enthalpy 0.203217 Eh
Thermal correction to Gibbs Free Energy 0.146916 Eh
Sum of electronic and zero-point Energies -437.639505 Eh
Sum of electronic and thermal Energies -437.626984 Eh
Sum of electronic and thermal Enthalpies -437.626039 Eh
Sum of electronic and thermal Free Energies -437.682340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 1.1292 1.6807 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5668 -68.2742 -72.6065 10.1432 -4.3765 3.2169

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