GENERAL INFO

Title: 000024773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 3
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: -967.573331446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3126 -2.4752 2.4844 3.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7013 -146.3359 -133.0184 -8.7664 15.6443 1.0933

JOB |

Energies

Energy Value Units
SCF Done: -967.573375661 Eh
Zero-point correction 0.472861 Eh
Thermal correction to Energy 0.498858 Eh
Thermal correction to Enthalpy 0.499803 Eh
Thermal correction to Gibbs Free Energy 0.410570 Eh
Sum of electronic and zero-point Energies -967.100514 Eh
Sum of electronic and thermal Energies -967.074517 Eh
Sum of electronic and thermal Enthalpies -967.073573 Eh
Sum of electronic and thermal Free Energies -967.162806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2766 -2.5494 -2.4275 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5769 -144.9173 -133.6683 10.5117 15.3201 -0.2892

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