GENERAL INFO

Title: 000142673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1003.47923121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.4966 -0.0040 0.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2000 -128.7927 -135.6349 -0.0476 -6.0363 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -1003.47924427 Eh
Zero-point correction 0.445736 Eh
Thermal correction to Energy 0.472204 Eh
Thermal correction to Enthalpy 0.473148 Eh
Thermal correction to Gibbs Free Energy 0.387807 Eh
Sum of electronic and zero-point Energies -1003.033508 Eh
Sum of electronic and thermal Energies -1003.007041 Eh
Sum of electronic and thermal Enthalpies -1003.006097 Eh
Sum of electronic and thermal Free Energies -1003.091437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0009 0.4965 0.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4977 -135.3393 -128.8135 6.4891 -0.0090 0.0126

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