GENERAL INFO

Title: 000110997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -594.834418472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 2.4679 -1.2977 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3889 -94.7458 -100.6580 11.9986 0.3721 0.6980

JOB |

Energies

Energy Value Units
SCF Done: -594.834417302 Eh
Zero-point correction 0.301164 Eh
Thermal correction to Energy 0.319677 Eh
Thermal correction to Enthalpy 0.320622 Eh
Thermal correction to Gibbs Free Energy 0.250480 Eh
Sum of electronic and zero-point Energies -594.533254 Eh
Sum of electronic and thermal Energies -594.514740 Eh
Sum of electronic and thermal Enthalpies -594.513796 Eh
Sum of electronic and thermal Free Energies -594.583937 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8854 2.2466 -1.5988 2.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8837 -91.4630 -100.9884 10.3429 0.0031 -0.1799

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