GENERAL INFO

Title: 000222314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130024
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: -437.836236558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 -2.1325 0.8804 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6135 -71.0252 -75.4437 4.7162 -1.5433 -1.7553

JOB |

Energies

Energy Value Units
SCF Done: -437.836248606 Eh
Zero-point correction 0.189092 Eh
Thermal correction to Energy 0.201996 Eh
Thermal correction to Enthalpy 0.202940 Eh
Thermal correction to Gibbs Free Energy 0.147927 Eh
Sum of electronic and zero-point Energies -437.647157 Eh
Sum of electronic and thermal Energies -437.634252 Eh
Sum of electronic and thermal Enthalpies -437.633308 Eh
Sum of electronic and thermal Free Energies -437.688322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0428 1.1172 -1.7185 2.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2093 -68.7132 -74.5682 -5.1648 0.7941 -3.5549

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