GENERAL INFO

Title: 000152665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98610
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: -887.664235103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2620 0.0630 -2.4119 5.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8533 -116.3659 -129.1042 7.2582 -4.4478 2.0375

JOB |

Energies

Energy Value Units
SCF Done: -887.664220620 Eh
Zero-point correction 0.383271 Eh
Thermal correction to Energy 0.402430 Eh
Thermal correction to Enthalpy 0.403375 Eh
Thermal correction to Gibbs Free Energy 0.337389 Eh
Sum of electronic and zero-point Energies -887.280950 Eh
Sum of electronic and thermal Energies -887.261790 Eh
Sum of electronic and thermal Enthalpies -887.260846 Eh
Sum of electronic and thermal Free Energies -887.326831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2875 -0.0264 2.3553 5.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3670 -116.3879 -129.3020 -7.7878 -4.8419 -1.7411

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