GENERAL INFO

Title: 000092895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.681727501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 0.9744 0.3860 2.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6390 -121.3715 -125.5491 -23.3459 -3.3374 -0.4933

JOB |

Energies

Energy Value Units
SCF Done: -887.681730477 Eh
Zero-point correction 0.384559 Eh
Thermal correction to Energy 0.403479 Eh
Thermal correction to Enthalpy 0.404423 Eh
Thermal correction to Gibbs Free Energy 0.338251 Eh
Sum of electronic and zero-point Energies -887.297172 Eh
Sum of electronic and thermal Energies -887.278251 Eh
Sum of electronic and thermal Enthalpies -887.277307 Eh
Sum of electronic and thermal Free Energies -887.343479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5210 1.0082 0.3814 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9393 -121.9347 -125.5555 -23.4876 -3.2344 -0.5686

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