GENERAL INFO

Title: 000133896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -923.575442141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 -0.0680 1.0252 1.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4335 -132.3133 -117.5816 0.3386 -24.4434 0.6670

JOB |

Energies

Energy Value Units
SCF Done: -923.575443500 Eh
Zero-point correction 0.355103 Eh
Thermal correction to Energy 0.376631 Eh
Thermal correction to Enthalpy 0.377575 Eh
Thermal correction to Gibbs Free Energy 0.303446 Eh
Sum of electronic and zero-point Energies -923.220341 Eh
Sum of electronic and thermal Energies -923.198812 Eh
Sum of electronic and thermal Enthalpies -923.197868 Eh
Sum of electronic and thermal Free Energies -923.271997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5160 -0.0641 -1.0253 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5471 -132.3296 -117.5037 -0.3120 -24.4413 -0.7452

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