GENERAL INFO

Title: 000108239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -928.352961146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1787 5.5774 1.7111 6.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1269 -147.7162 -127.5176 19.2208 2.6238 -5.9249

JOB |

Energies

Energy Value Units
SCF Done: -928.352949115 Eh
Zero-point correction 0.442864 Eh
Thermal correction to Energy 0.467919 Eh
Thermal correction to Enthalpy 0.468864 Eh
Thermal correction to Gibbs Free Energy 0.381260 Eh
Sum of electronic and zero-point Energies -927.910085 Eh
Sum of electronic and thermal Energies -927.885030 Eh
Sum of electronic and thermal Enthalpies -927.884085 Eh
Sum of electronic and thermal Free Energies -927.971689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1238 5.6332 -1.5937 6.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4345 -148.7772 -127.2040 -20.3962 2.2820 5.3941

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