GENERAL INFO

Title: 000183629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.834222261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4417 -1.8700 0.9719 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4824 -110.8188 -140.8107 5.3120 0.0790 11.1115

JOB |

Energies

Energy Value Units
SCF Done: -962.834209977 Eh
Zero-point correction 0.382460 Eh
Thermal correction to Energy 0.405125 Eh
Thermal correction to Enthalpy 0.406069 Eh
Thermal correction to Gibbs Free Energy 0.329250 Eh
Sum of electronic and zero-point Energies -962.451750 Eh
Sum of electronic and thermal Energies -962.429085 Eh
Sum of electronic and thermal Enthalpies -962.428141 Eh
Sum of electronic and thermal Free Energies -962.504960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3330 -1.8403 -1.1653 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1273 -109.4810 -142.4872 -5.8462 0.3389 -8.1136

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