GENERAL INFO

Title: 000155764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95841
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: -928.105902690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2301 -1.0474 -1.3599 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2361 -133.7844 -136.5313 -2.7001 12.8097 0.2772

JOB |

Energies

Energy Value Units
SCF Done: -928.105909402 Eh
Zero-point correction 0.430692 Eh
Thermal correction to Energy 0.453146 Eh
Thermal correction to Enthalpy 0.454091 Eh
Thermal correction to Gibbs Free Energy 0.382028 Eh
Sum of electronic and zero-point Energies -927.675218 Eh
Sum of electronic and thermal Energies -927.652763 Eh
Sum of electronic and thermal Enthalpies -927.651819 Eh
Sum of electronic and thermal Free Energies -927.723882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2050 1.0540 1.3957 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0836 -133.8438 -137.1382 2.5144 -12.4795 0.3764

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