GENERAL INFO

Title: 000138877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 O 1
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: -476.831801568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2576 -1.2067 -0.9595 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3546 -80.2184 -83.7625 -4.7093 -12.6358 -2.0081

JOB |

Energies

Energy Value Units
SCF Done: -476.831808157 Eh
Zero-point correction 0.204380 Eh
Thermal correction to Energy 0.217116 Eh
Thermal correction to Enthalpy 0.218060 Eh
Thermal correction to Gibbs Free Energy 0.161812 Eh
Sum of electronic and zero-point Energies -476.627428 Eh
Sum of electronic and thermal Energies -476.614693 Eh
Sum of electronic and thermal Enthalpies -476.613748 Eh
Sum of electronic and thermal Free Energies -476.669997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4044 1.0649 0.5170 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5121 -79.4812 -81.0612 4.2493 10.7946 -0.7316

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