GENERAL INFO

Title: 000142681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -398.581365417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1628 -1.0249 0.9261 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8578 -61.5058 -69.4838 -5.0013 2.2329 -2.9100

JOB |

Energies

Energy Value Units
SCF Done: -398.581333459 Eh
Zero-point correction 0.161974 Eh
Thermal correction to Energy 0.173061 Eh
Thermal correction to Enthalpy 0.174005 Eh
Thermal correction to Gibbs Free Energy 0.123397 Eh
Sum of electronic and zero-point Energies -398.419360 Eh
Sum of electronic and thermal Energies -398.408273 Eh
Sum of electronic and thermal Enthalpies -398.407329 Eh
Sum of electronic and thermal Free Energies -398.457936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2679 -0.1382 1.1920 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6007 -59.8520 -68.1672 -2.3680 -0.3114 5.3661

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