GENERAL INFO

Title: 000095583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -712.587024855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9905 2.3154 1.3107 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7458 -113.0277 -119.8519 -16.7687 -2.1178 -1.2186

JOB |

Energies

Energy Value Units
SCF Done: -712.587032171 Eh
Zero-point correction 0.384894 Eh
Thermal correction to Energy 0.407587 Eh
Thermal correction to Enthalpy 0.408531 Eh
Thermal correction to Gibbs Free Energy 0.327513 Eh
Sum of electronic and zero-point Energies -712.202138 Eh
Sum of electronic and thermal Energies -712.179446 Eh
Sum of electronic and thermal Enthalpies -712.178501 Eh
Sum of electronic and thermal Free Energies -712.259519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0605 2.1331 -1.5441 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5182 -110.0469 -120.3846 14.1929 -2.6011 0.4084

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