GENERAL INFO

Title: 000132546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1005.88325168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 -2.5402 -0.6616 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1664 -134.4204 -138.7119 -12.8278 -2.0963 5.2700

JOB |

Energies

Energy Value Units
SCF Done: -1005.88330485 Eh
Zero-point correction 0.491470 Eh
Thermal correction to Energy 0.519282 Eh
Thermal correction to Enthalpy 0.520226 Eh
Thermal correction to Gibbs Free Energy 0.430032 Eh
Sum of electronic and zero-point Energies -1005.391835 Eh
Sum of electronic and thermal Energies -1005.364023 Eh
Sum of electronic and thermal Enthalpies -1005.363079 Eh
Sum of electronic and thermal Free Energies -1005.453273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0182 2.5188 0.7586 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1230 -135.1127 -138.0923 12.7827 2.8763 5.6896

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