GENERAL INFO

Title: 000074683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -513.912431924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0033 4.0010 0.4564 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6233 -91.1037 -80.9673 7.5797 1.2442 -1.8645

JOB |

Energies

Energy Value Units
SCF Done: -513.912508085 Eh
Zero-point correction 0.199956 Eh
Thermal correction to Energy 0.213430 Eh
Thermal correction to Enthalpy 0.214374 Eh
Thermal correction to Gibbs Free Energy 0.160617 Eh
Sum of electronic and zero-point Energies -513.712552 Eh
Sum of electronic and thermal Energies -513.699078 Eh
Sum of electronic and thermal Enthalpies -513.698134 Eh
Sum of electronic and thermal Free Energies -513.751891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6510 -3.7878 0.3814 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8465 -89.0477 -80.8453 12.2208 -1.8651 1.3400

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