GENERAL INFO

Title: 000108202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 2
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: -850.755518510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1331 3.0761 1.8735 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0325 -117.7782 -126.2163 -10.7938 -12.8883 -3.6048

JOB |

Energies

Energy Value Units
SCF Done: -850.755515114 Eh
Zero-point correction 0.393219 Eh
Thermal correction to Energy 0.416055 Eh
Thermal correction to Enthalpy 0.416999 Eh
Thermal correction to Gibbs Free Energy 0.334739 Eh
Sum of electronic and zero-point Energies -850.362296 Eh
Sum of electronic and thermal Energies -850.339460 Eh
Sum of electronic and thermal Enthalpies -850.338516 Eh
Sum of electronic and thermal Free Energies -850.420776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 2.8808 2.1646 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5377 -117.4177 -126.9364 -9.1500 -13.7381 -2.9890

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