GENERAL INFO

Title: 000144478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -475.787460778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6185 -0.1052 -2.5160 3.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6816 -70.3097 -82.3551 1.1907 0.5555 -2.4653

JOB |

Energies

Energy Value Units
SCF Done: -475.787489084 Eh
Zero-point correction 0.199579 Eh
Thermal correction to Energy 0.210014 Eh
Thermal correction to Enthalpy 0.210958 Eh
Thermal correction to Gibbs Free Energy 0.163049 Eh
Sum of electronic and zero-point Energies -475.587910 Eh
Sum of electronic and thermal Energies -475.577475 Eh
Sum of electronic and thermal Enthalpies -475.576531 Eh
Sum of electronic and thermal Free Energies -475.624440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 0.7002 -3.0295 3.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5625 -70.6696 -82.1762 0.9961 -3.3785 3.4581

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