GENERAL INFO

Title: 000102199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -322.136117912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3795 -1.1651 -0.7649 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4226 -55.6070 -57.4568 0.9943 3.1847 -2.0904

JOB |

Energies

Energy Value Units
SCF Done: -322.136126020 Eh
Zero-point correction 0.133028 Eh
Thermal correction to Energy 0.143331 Eh
Thermal correction to Enthalpy 0.144275 Eh
Thermal correction to Gibbs Free Energy 0.096419 Eh
Sum of electronic and zero-point Energies -322.003098 Eh
Sum of electronic and thermal Energies -321.992795 Eh
Sum of electronic and thermal Enthalpies -321.991851 Eh
Sum of electronic and thermal Free Energies -322.039707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 -1.2023 -0.7322 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9551 -55.7419 -57.3875 2.2967 3.8092 -2.2582

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