GENERAL INFO

Title: 000090356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -475.649373638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2881 3.5879 0.0238 5.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0729 -79.4862 -82.7526 4.0808 0.0299 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -475.649374595 Eh
Zero-point correction 0.182002 Eh
Thermal correction to Energy 0.194005 Eh
Thermal correction to Enthalpy 0.194949 Eh
Thermal correction to Gibbs Free Energy 0.140377 Eh
Sum of electronic and zero-point Energies -475.467373 Eh
Sum of electronic and thermal Energies -475.455370 Eh
Sum of electronic and thermal Enthalpies -475.454426 Eh
Sum of electronic and thermal Free Energies -475.508998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2699 -3.6095 0.0077 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2634 -79.7040 -82.7530 -1.1529 -0.0128 0.0002

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