GENERAL INFO

Title: 000111113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.726093334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 0.5764 1.0355 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6287 -121.0885 -132.2870 -20.8347 -5.6448 -1.4632

JOB |

Energies

Energy Value Units
SCF Done: -925.726092597 Eh
Zero-point correction 0.389239 Eh
Thermal correction to Energy 0.409274 Eh
Thermal correction to Enthalpy 0.410218 Eh
Thermal correction to Gibbs Free Energy 0.341800 Eh
Sum of electronic and zero-point Energies -925.336854 Eh
Sum of electronic and thermal Energies -925.316819 Eh
Sum of electronic and thermal Enthalpies -925.315875 Eh
Sum of electronic and thermal Free Energies -925.384293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6291 0.6123 1.0368 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5986 -121.8203 -132.3389 -21.0170 -5.9072 -1.3326

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