GENERAL INFO

Title: 000018896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13251
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: -1349.45351736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2399 0.9042 1.7441 4.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3090 -134.5988 -137.2017 10.3175 11.0237 -1.8710

JOB |

Energies

Energy Value Units
SCF Done: -1349.45335962 Eh
Zero-point correction 0.420423 Eh
Thermal correction to Energy 0.441293 Eh
Thermal correction to Enthalpy 0.442238 Eh
Thermal correction to Gibbs Free Energy 0.372078 Eh
Sum of electronic and zero-point Energies -1349.032936 Eh
Sum of electronic and thermal Energies -1349.012066 Eh
Sum of electronic and thermal Enthalpies -1349.011122 Eh
Sum of electronic and thermal Free Energies -1349.081282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2907 0.7300 1.7037 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1508 -133.6349 -137.0009 6.8102 10.3469 -1.1885

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