GENERAL INFO

Title: 000256128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163392
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: -437.839517434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5762 -0.6099 0.0009 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5830 -75.1175 -68.8726 1.6467 0.0338 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -437.839502717 Eh
Zero-point correction 0.188469 Eh
Thermal correction to Energy 0.201396 Eh
Thermal correction to Enthalpy 0.202340 Eh
Thermal correction to Gibbs Free Energy 0.146376 Eh
Sum of electronic and zero-point Energies -437.651034 Eh
Sum of electronic and thermal Energies -437.638107 Eh
Sum of electronic and thermal Enthalpies -437.637163 Eh
Sum of electronic and thermal Free Energies -437.693127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5103 0.9165 -0.0002 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5692 -74.9622 -68.8713 2.3576 0.0022 -0.0035

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