GENERAL INFO

Title: 000192793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114450
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: -1080.54448167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6639 0.8194 0.5211 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9300 -134.4639 -147.2818 -19.8713 10.4823 -1.4048

JOB |

Energies

Energy Value Units
SCF Done: -1080.54448089 Eh
Zero-point correction 0.471274 Eh
Thermal correction to Energy 0.495577 Eh
Thermal correction to Enthalpy 0.496521 Eh
Thermal correction to Gibbs Free Energy 0.418966 Eh
Sum of electronic and zero-point Energies -1080.073207 Eh
Sum of electronic and thermal Energies -1080.048904 Eh
Sum of electronic and thermal Enthalpies -1080.047960 Eh
Sum of electronic and thermal Free Energies -1080.125514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 0.6917 -0.5594 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0736 -133.2352 -147.3638 17.9312 9.6000 0.9304

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