GENERAL INFO

Title: 000137840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 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: -923.685672896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6475 0.2334 1.8064 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8926 -82.9584 -72.8288 -6.1153 -7.5373 0.9346

JOB |

Energies

Energy Value Units
SCF Done: -923.685698549 Eh
Zero-point correction 0.218519 Eh
Thermal correction to Energy 0.231596 Eh
Thermal correction to Enthalpy 0.232540 Eh
Thermal correction to Gibbs Free Energy 0.176491 Eh
Sum of electronic and zero-point Energies -923.467179 Eh
Sum of electronic and thermal Energies -923.454103 Eh
Sum of electronic and thermal Enthalpies -923.453159 Eh
Sum of electronic and thermal Free Energies -923.509207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6979 0.3256 1.7443 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6250 -81.7611 -72.7853 -7.1028 -6.0661 2.7302

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