GENERAL INFO

Title: 000005538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.091146429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0066 0.2916 -0.2641 6.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4650 -127.8858 -137.8988 3.2429 0.9989 1.4117

JOB |

Energies

Energy Value Units
SCF Done: -928.091143707 Eh
Zero-point correction 0.425945 Eh
Thermal correction to Energy 0.450779 Eh
Thermal correction to Enthalpy 0.451723 Eh
Thermal correction to Gibbs Free Energy 0.370074 Eh
Sum of electronic and zero-point Energies -927.665198 Eh
Sum of electronic and thermal Energies -927.640365 Eh
Sum of electronic and thermal Enthalpies -927.639421 Eh
Sum of electronic and thermal Free Energies -927.721070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 0.2953 -0.2521 6.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9626 -127.8654 -137.9059 3.1648 1.1456 1.3409

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