GENERAL INFO

Title: 000077900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -397.358359804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -0.0172 0.0773 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7091 -55.5506 -63.1794 10.3331 1.5105 -0.2907

JOB |

Energies

Energy Value Units
SCF Done: -397.358340420 Eh
Zero-point correction 0.139230 Eh
Thermal correction to Energy 0.150020 Eh
Thermal correction to Enthalpy 0.150964 Eh
Thermal correction to Gibbs Free Energy 0.100313 Eh
Sum of electronic and zero-point Energies -397.219110 Eh
Sum of electronic and thermal Energies -397.208321 Eh
Sum of electronic and thermal Enthalpies -397.207377 Eh
Sum of electronic and thermal Free Energies -397.258027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -0.1665 -0.0706 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0731 -52.8391 -63.2023 -6.3950 -1.6368 -0.1239

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