GENERAL INFO

Title: 000017662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.069242997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3214 -0.9013 -1.8959 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7704 -124.3431 -126.5002 8.1996 -1.8970 -0.2550

JOB |

Energies

Energy Value Units
SCF Done: -890.069255013 Eh
Zero-point correction 0.428826 Eh
Thermal correction to Energy 0.448785 Eh
Thermal correction to Enthalpy 0.449729 Eh
Thermal correction to Gibbs Free Energy 0.382261 Eh
Sum of electronic and zero-point Energies -889.640429 Eh
Sum of electronic and thermal Energies -889.620470 Eh
Sum of electronic and thermal Enthalpies -889.619526 Eh
Sum of electronic and thermal Free Energies -889.686994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3001 -0.9900 1.8979 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4869 -124.4631 -126.5353 -8.0653 -2.8979 0.2767

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