GENERAL INFO

Title: 000118105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 3
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: -928.345585268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0160 3.2480 -1.2723 6.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0995 -137.5059 -128.4803 -10.3313 8.6280 -6.1188

JOB |

Energies

Energy Value Units
SCF Done: -928.345505475 Eh
Zero-point correction 0.444270 Eh
Thermal correction to Energy 0.467627 Eh
Thermal correction to Enthalpy 0.468572 Eh
Thermal correction to Gibbs Free Energy 0.388698 Eh
Sum of electronic and zero-point Energies -927.901235 Eh
Sum of electronic and thermal Energies -927.877878 Eh
Sum of electronic and thermal Enthalpies -927.876934 Eh
Sum of electronic and thermal Free Energies -927.956808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8276 -3.4551 1.4394 6.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0910 -138.4224 -129.8005 12.0965 -10.3565 -5.2032

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