GENERAL INFO

Title: 000101931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.59452637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5067 -2.3879 -0.5344 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1037 -145.5221 -148.4651 -7.0935 -28.3580 -0.8751

JOB |

Energies

Energy Value Units
SCF Done: -1080.59452313 Eh
Zero-point correction 0.474409 Eh
Thermal correction to Energy 0.497017 Eh
Thermal correction to Enthalpy 0.497961 Eh
Thermal correction to Gibbs Free Energy 0.424167 Eh
Sum of electronic and zero-point Energies -1080.120115 Eh
Sum of electronic and thermal Energies -1080.097506 Eh
Sum of electronic and thermal Enthalpies -1080.096562 Eh
Sum of electronic and thermal Free Energies -1080.170356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5182 2.3742 -0.5819 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8365 -145.5003 -148.7343 -6.7291 28.8411 0.9032

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