GENERAL INFO

Title: 000014688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 4
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: -999.918013179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5856 -1.0078 -2.1588 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3829 -123.7358 -134.5782 -17.1046 8.4151 -1.8564

JOB |

Energies

Energy Value Units
SCF Done: -999.918004942 Eh
Zero-point correction 0.386485 Eh
Thermal correction to Energy 0.407042 Eh
Thermal correction to Enthalpy 0.407987 Eh
Thermal correction to Gibbs Free Energy 0.338979 Eh
Sum of electronic and zero-point Energies -999.531520 Eh
Sum of electronic and thermal Energies -999.510963 Eh
Sum of electronic and thermal Enthalpies -999.510018 Eh
Sum of electronic and thermal Free Energies -999.579026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5755 -1.0412 2.1505 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5045 -124.1030 -134.5458 17.3326 8.3301 1.9871

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