GENERAL INFO

Title: 000181683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1002.29460776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 -2.3810 -2.8395 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9351 -139.1158 -135.7123 15.1418 -2.7183 1.9340

JOB |

Energies

Energy Value Units
SCF Done: -1002.29454161 Eh
Zero-point correction 0.426640 Eh
Thermal correction to Energy 0.450650 Eh
Thermal correction to Enthalpy 0.451594 Eh
Thermal correction to Gibbs Free Energy 0.374324 Eh
Sum of electronic and zero-point Energies -1001.867901 Eh
Sum of electronic and thermal Energies -1001.843892 Eh
Sum of electronic and thermal Enthalpies -1001.842947 Eh
Sum of electronic and thermal Free Energies -1001.920218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 2.3254 2.8857 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4831 -137.7841 -135.5479 -15.3206 2.7653 1.1348

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