GENERAL INFO

Title: 000263838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O2
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: -1004.16014645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4370 1.7934 1.1140 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1392 -137.5826 -143.8178 8.6810 -5.4307 -2.9872

JOB |

Energies

Energy Value Units
SCF Done: -1004.16016167 Eh
Zero-point correction 0.443521 Eh
Thermal correction to Energy 0.466419 Eh
Thermal correction to Enthalpy 0.467363 Eh
Thermal correction to Gibbs Free Energy 0.392936 Eh
Sum of electronic and zero-point Energies -1003.716641 Eh
Sum of electronic and thermal Energies -1003.693743 Eh
Sum of electronic and thermal Enthalpies -1003.692798 Eh
Sum of electronic and thermal Free Energies -1003.767226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4614 -1.7510 -1.1493 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8621 -137.7067 -143.9815 -8.9213 5.3293 -2.8094

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