GENERAL INFO

Title: 000135368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1001.86487065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9869 -1.6593 0.3167 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9084 -136.4823 -146.8577 -9.2173 4.5523 -2.3979

JOB |

Energies

Energy Value Units
SCF Done: -1001.86487045 Eh
Zero-point correction 0.398084 Eh
Thermal correction to Energy 0.420559 Eh
Thermal correction to Enthalpy 0.421503 Eh
Thermal correction to Gibbs Free Energy 0.345929 Eh
Sum of electronic and zero-point Energies -1001.466786 Eh
Sum of electronic and thermal Energies -1001.444311 Eh
Sum of electronic and thermal Enthalpies -1001.443367 Eh
Sum of electronic and thermal Free Energies -1001.518941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9845 1.6531 0.3744 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9240 -136.6638 -146.6962 -9.2328 -5.0580 2.7046

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