GENERAL INFO

Title: 000102859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84014
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: -594.838224956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 1.0611 -1.4154 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3337 -93.6999 -100.9726 8.6988 -3.0296 -0.3995

JOB |

Energies

Energy Value Units
SCF Done: -594.838193462 Eh
Zero-point correction 0.301413 Eh
Thermal correction to Energy 0.319734 Eh
Thermal correction to Enthalpy 0.320678 Eh
Thermal correction to Gibbs Free Energy 0.249711 Eh
Sum of electronic and zero-point Energies -594.536781 Eh
Sum of electronic and thermal Energies -594.518460 Eh
Sum of electronic and thermal Enthalpies -594.517516 Eh
Sum of electronic and thermal Free Energies -594.588482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 0.8422 -1.5034 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9455 -92.2976 -100.9415 6.2342 -2.1835 -1.4674

Report data Creative Commons License
This HTML file Creative Commons License