GENERAL INFO

Title: 000079068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Br 1 O 2
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: -437.829038411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5885 -2.1014 -0.6822 2.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0822 -70.0789 -76.1168 3.5244 1.0358 1.6119

JOB |

Energies

Energy Value Units
SCF Done: -437.829009019 Eh
Zero-point correction 0.189207 Eh
Thermal correction to Energy 0.202125 Eh
Thermal correction to Enthalpy 0.203069 Eh
Thermal correction to Gibbs Free Energy 0.147457 Eh
Sum of electronic and zero-point Energies -437.639802 Eh
Sum of electronic and thermal Energies -437.626884 Eh
Sum of electronic and thermal Enthalpies -437.625940 Eh
Sum of electronic and thermal Free Energies -437.681552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6312 1.4094 -1.6600 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5369 -71.4468 -73.8063 2.4589 -1.8424 -3.9514

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