GENERAL INFO

Title: 000020856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14748
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: -887.648051458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 -1.0689 -2.8785 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4359 -120.0374 -117.9725 -0.8529 2.2838 11.5526

JOB |

Energies

Energy Value Units
SCF Done: -887.648096360 Eh
Zero-point correction 0.378995 Eh
Thermal correction to Energy 0.400515 Eh
Thermal correction to Enthalpy 0.401459 Eh
Thermal correction to Gibbs Free Energy 0.328191 Eh
Sum of electronic and zero-point Energies -887.269102 Eh
Sum of electronic and thermal Energies -887.247581 Eh
Sum of electronic and thermal Enthalpies -887.246637 Eh
Sum of electronic and thermal Free Energies -887.319905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 -1.1811 2.8277 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4324 -118.9435 -119.5367 0.5683 2.6119 -11.5095

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