GENERAL INFO

Title: 000119037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.190061776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 -3.2512 1.1365 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3471 -151.9540 -133.9328 0.4814 -8.0197 5.6669

JOB |

Energies

Energy Value Units
SCF Done: -965.190061728 Eh
Zero-point correction 0.424395 Eh
Thermal correction to Energy 0.450197 Eh
Thermal correction to Enthalpy 0.451141 Eh
Thermal correction to Gibbs Free Energy 0.365343 Eh
Sum of electronic and zero-point Energies -964.765667 Eh
Sum of electronic and thermal Energies -964.739865 Eh
Sum of electronic and thermal Enthalpies -964.738921 Eh
Sum of electronic and thermal Free Energies -964.824718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9310 3.3985 0.6339 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1973 -153.2505 -132.5014 2.8660 8.1430 -2.3247

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