GENERAL INFO

Title: 000097780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -550.798153437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 2.7141 -1.1050 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4398 -90.0105 -84.4497 2.7268 -1.9836 -1.7219

JOB |

Energies

Energy Value Units
SCF Done: -550.798131598 Eh
Zero-point correction 0.185643 Eh
Thermal correction to Energy 0.198974 Eh
Thermal correction to Enthalpy 0.199918 Eh
Thermal correction to Gibbs Free Energy 0.142441 Eh
Sum of electronic and zero-point Energies -550.612489 Eh
Sum of electronic and thermal Energies -550.599158 Eh
Sum of electronic and thermal Enthalpies -550.598214 Eh
Sum of electronic and thermal Free Energies -550.655691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -2.3559 1.6960 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0329 -88.7728 -84.3600 -0.6508 -0.2162 -0.5998

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