GENERAL INFO

Title: 000068947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1349.44165398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8891 0.3351 1.6373 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1814 -138.7227 -138.6328 -12.6826 -20.1917 -0.7134

JOB |

Energies

Energy Value Units
SCF Done: -1349.44172405 Eh
Zero-point correction 0.420546 Eh
Thermal correction to Energy 0.441517 Eh
Thermal correction to Enthalpy 0.442461 Eh
Thermal correction to Gibbs Free Energy 0.372415 Eh
Sum of electronic and zero-point Energies -1349.021178 Eh
Sum of electronic and thermal Energies -1349.000207 Eh
Sum of electronic and thermal Enthalpies -1348.999263 Eh
Sum of electronic and thermal Free Energies -1349.069309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9193 -0.0289 1.5581 6.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8412 -137.0973 -138.1299 -10.8902 18.8566 -0.8709

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