GENERAL INFO

Title: 000222537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132571
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: -437.839947253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2419 -0.2250 0.4673 3.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2539 -69.6095 -75.6731 -2.6765 5.4495 2.4477

JOB |

Energies

Energy Value Units
SCF Done: -437.839914421 Eh
Zero-point correction 0.188785 Eh
Thermal correction to Energy 0.200756 Eh
Thermal correction to Enthalpy 0.201700 Eh
Thermal correction to Gibbs Free Energy 0.149769 Eh
Sum of electronic and zero-point Energies -437.651129 Eh
Sum of electronic and thermal Energies -437.639159 Eh
Sum of electronic and thermal Enthalpies -437.638215 Eh
Sum of electronic and thermal Free Energies -437.690146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2804 0.1380 0.0038 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2352 -75.0108 -68.7119 5.9190 0.0159 0.0069

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