GENERAL INFO

Title: 000066845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39122
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: -1080.60723717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 1.6890 0.9825 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6762 -138.9222 -154.9784 -3.8203 11.3277 -4.2897

JOB |

Energies

Energy Value Units
SCF Done: -1080.60720656 Eh
Zero-point correction 0.471995 Eh
Thermal correction to Energy 0.495498 Eh
Thermal correction to Enthalpy 0.496442 Eh
Thermal correction to Gibbs Free Energy 0.418537 Eh
Sum of electronic and zero-point Energies -1080.135212 Eh
Sum of electronic and thermal Energies -1080.111708 Eh
Sum of electronic and thermal Enthalpies -1080.110764 Eh
Sum of electronic and thermal Free Energies -1080.188669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 -1.6449 1.0560 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6357 -138.5245 -155.4571 -4.3981 -10.9359 3.7010

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