GENERAL INFO

Title: 000231588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36O4
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: -1045.15926788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 0.0050 2.2992 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5819 -123.6616 -153.4358 1.1042 0.1447 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -1045.15926286 Eh
Zero-point correction 0.516021 Eh
Thermal correction to Energy 0.544271 Eh
Thermal correction to Enthalpy 0.545215 Eh
Thermal correction to Gibbs Free Energy 0.457525 Eh
Sum of electronic and zero-point Energies -1044.643242 Eh
Sum of electronic and thermal Energies -1044.614992 Eh
Sum of electronic and thermal Enthalpies -1044.614048 Eh
Sum of electronic and thermal Free Energies -1044.701738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0152 2.2989 2.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0576 -125.1939 -153.9645 5.4240 0.0179 0.1784

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