GENERAL INFO

Title: 000286147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O4
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: -1005.92745867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 1.7987 0.0075 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1533 -136.0725 -136.3689 -0.0213 5.6585 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1005.92744115 Eh
Zero-point correction 0.492088 Eh
Thermal correction to Energy 0.520279 Eh
Thermal correction to Enthalpy 0.521223 Eh
Thermal correction to Gibbs Free Energy 0.427466 Eh
Sum of electronic and zero-point Energies -1005.435353 Eh
Sum of electronic and thermal Energies -1005.407162 Eh
Sum of electronic and thermal Enthalpies -1005.406218 Eh
Sum of electronic and thermal Free Energies -1005.499975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -1.7986 0.0038 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9778 -135.7745 -136.5447 -0.0119 -5.6680 -0.0053

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