GENERAL INFO

Title: 000250618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155844
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: -1005.91965639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0014 -0.9061 0.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4716 -145.9227 -135.4895 17.1435 0.0447 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1005.91965707 Eh
Zero-point correction 0.491121 Eh
Thermal correction to Energy 0.519637 Eh
Thermal correction to Enthalpy 0.520581 Eh
Thermal correction to Gibbs Free Energy 0.424759 Eh
Sum of electronic and zero-point Energies -1005.428536 Eh
Sum of electronic and thermal Energies -1005.400020 Eh
Sum of electronic and thermal Enthalpies -1005.399076 Eh
Sum of electronic and thermal Free Energies -1005.494898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9061 -0.0050 0.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2038 -135.5244 -146.1899 0.0655 -16.8150 0.0468

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