GENERAL INFO

Title: 000072185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.352588972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 0.6002 0.1545 0.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4683 -142.0148 -139.1249 9.5714 5.0804 5.9384

JOB |

Energies

Energy Value Units
SCF Done: -967.352645757 Eh
Zero-point correction 0.459275 Eh
Thermal correction to Energy 0.482520 Eh
Thermal correction to Enthalpy 0.483464 Eh
Thermal correction to Gibbs Free Energy 0.408676 Eh
Sum of electronic and zero-point Energies -966.893371 Eh
Sum of electronic and thermal Energies -966.870126 Eh
Sum of electronic and thermal Enthalpies -966.869182 Eh
Sum of electronic and thermal Free Energies -966.943970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 -0.5969 -0.1454 0.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9654 -140.6759 -139.0176 -9.8877 -4.6727 6.5173

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