GENERAL INFO

Title: 000066418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -924.771209327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7351 -1.0358 -1.2253 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7135 -131.7269 -123.1226 11.9927 -10.4152 -3.4098

JOB |

Energies

Energy Value Units
SCF Done: -924.771232664 Eh
Zero-point correction 0.382918 Eh
Thermal correction to Energy 0.402221 Eh
Thermal correction to Enthalpy 0.403165 Eh
Thermal correction to Gibbs Free Energy 0.337040 Eh
Sum of electronic and zero-point Energies -924.388315 Eh
Sum of electronic and thermal Energies -924.369011 Eh
Sum of electronic and thermal Enthalpies -924.368067 Eh
Sum of electronic and thermal Free Energies -924.434193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7275 1.0572 -1.2176 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9771 -131.9822 -123.0687 11.9995 10.3733 3.2772

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