GENERAL INFO

Title: 000188624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -929.550884642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2297 -0.9334 -1.8813 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3938 -121.3617 -138.3918 5.6038 15.7021 -2.8978

JOB |

Energies

Energy Value Units
SCF Done: -929.550848506 Eh
Zero-point correction 0.465152 Eh
Thermal correction to Energy 0.491296 Eh
Thermal correction to Enthalpy 0.492240 Eh
Thermal correction to Gibbs Free Energy 0.404429 Eh
Sum of electronic and zero-point Energies -929.085696 Eh
Sum of electronic and thermal Energies -929.059553 Eh
Sum of electronic and thermal Enthalpies -929.058608 Eh
Sum of electronic and thermal Free Energies -929.146419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2690 0.7914 -1.8995 3.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2256 -120.9210 -138.5782 4.3978 -16.1788 1.8227

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