GENERAL INFO

Title: 000052696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33790
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: -475.647742217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 2.6713 0.1048 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3990 -81.0255 -83.1545 -5.1014 2.0860 2.7096

JOB |

Energies

Energy Value Units
SCF Done: -475.647707262 Eh
Zero-point correction 0.181816 Eh
Thermal correction to Energy 0.193823 Eh
Thermal correction to Enthalpy 0.194767 Eh
Thermal correction to Gibbs Free Energy 0.141607 Eh
Sum of electronic and zero-point Energies -475.465891 Eh
Sum of electronic and thermal Energies -475.453885 Eh
Sum of electronic and thermal Enthalpies -475.452940 Eh
Sum of electronic and thermal Free Energies -475.506100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 0.0902 2.8044 3.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4229 -82.8403 -81.1439 -3.6811 -2.6261 -0.3154

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