GENERAL INFO

Title: 000228746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142130
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: -437.829405100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 -0.2886 -2.6912 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4998 -73.3769 -73.0792 -7.9665 -5.5592 2.7054

JOB |

Energies

Energy Value Units
SCF Done: -437.829314464 Eh
Zero-point correction 0.189778 Eh
Thermal correction to Energy 0.202468 Eh
Thermal correction to Enthalpy 0.203412 Eh
Thermal correction to Gibbs Free Energy 0.145888 Eh
Sum of electronic and zero-point Energies -437.639537 Eh
Sum of electronic and thermal Energies -437.626846 Eh
Sum of electronic and thermal Enthalpies -437.625902 Eh
Sum of electronic and thermal Free Energies -437.683427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 1.6008 -2.2027 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3473 -67.0589 -74.9984 -8.9459 -0.8161 -3.0138

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