GENERAL INFO

Title: 000180867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 O 4
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: -1500.90008871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5055 -3.6638 2.1450 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6384 -144.5255 -153.9394 -16.5409 0.3260 0.5294

JOB |

Energies

Energy Value Units
SCF Done: -1500.89993359 Eh
Zero-point correction 0.442713 Eh
Thermal correction to Energy 0.470224 Eh
Thermal correction to Enthalpy 0.471168 Eh
Thermal correction to Gibbs Free Energy 0.378812 Eh
Sum of electronic and zero-point Energies -1500.457221 Eh
Sum of electronic and thermal Energies -1500.429710 Eh
Sum of electronic and thermal Enthalpies -1500.428766 Eh
Sum of electronic and thermal Free Energies -1500.521122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 3.5675 -1.3919 4.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7427 -151.5549 -151.7173 -4.0945 8.9215 -1.0407

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