GENERAL INFO

Title: 000252289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O3
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: -927.168996742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4192 1.0861 0.6538 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4273 -122.1828 -124.1676 -12.0356 6.2234 -1.1262

JOB |

Energies

Energy Value Units
SCF Done: -927.168976533 Eh
Zero-point correction 0.428785 Eh
Thermal correction to Energy 0.448761 Eh
Thermal correction to Enthalpy 0.449706 Eh
Thermal correction to Gibbs Free Energy 0.382334 Eh
Sum of electronic and zero-point Energies -926.740192 Eh
Sum of electronic and thermal Energies -926.720215 Eh
Sum of electronic and thermal Enthalpies -926.719271 Eh
Sum of electronic and thermal Free Energies -926.786642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4146 1.1099 -0.6445 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7120 -122.2936 -124.1904 12.4775 6.4570 0.9981

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