GENERAL INFO

Title: 000085481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -323.432840438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7934 -0.7415 1.2114 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5849 -59.9515 -58.1456 2.9766 -2.1366 1.8259

JOB |

Energies

Energy Value Units
SCF Done: -323.432683415 Eh
Zero-point correction 0.161333 Eh
Thermal correction to Energy 0.169635 Eh
Thermal correction to Enthalpy 0.170579 Eh
Thermal correction to Gibbs Free Energy 0.127646 Eh
Sum of electronic and zero-point Energies -323.271350 Eh
Sum of electronic and thermal Energies -323.263049 Eh
Sum of electronic and thermal Enthalpies -323.262105 Eh
Sum of electronic and thermal Free Energies -323.305038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6993 0.9217 -1.2237 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2624 -59.5743 -58.0123 -3.4975 3.1890 1.5992

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