GENERAL INFO

Title: 000106716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -925.974329495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 2.2292 2.1280 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8881 -128.1047 -127.2995 -7.6865 -8.1784 0.9899

JOB |

Energies

Energy Value Units
SCF Done: -925.974265288 Eh
Zero-point correction 0.401970 Eh
Thermal correction to Energy 0.424088 Eh
Thermal correction to Enthalpy 0.425032 Eh
Thermal correction to Gibbs Free Energy 0.347442 Eh
Sum of electronic and zero-point Energies -925.572295 Eh
Sum of electronic and thermal Energies -925.550177 Eh
Sum of electronic and thermal Enthalpies -925.549233 Eh
Sum of electronic and thermal Free Energies -925.626823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5466 -3.0256 -0.5352 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3723 -127.1665 -128.3712 10.8090 2.6903 0.9711

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