GENERAL INFO

Title: 000189474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 1
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: -930.286957027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5442 1.8312 -0.4115 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1681 -133.3838 -142.7171 2.8115 -0.8423 0.4747

JOB |

Energies

Energy Value Units
SCF Done: -930.286899537 Eh
Zero-point correction 0.463089 Eh
Thermal correction to Energy 0.484915 Eh
Thermal correction to Enthalpy 0.485860 Eh
Thermal correction to Gibbs Free Energy 0.414361 Eh
Sum of electronic and zero-point Energies -929.823811 Eh
Sum of electronic and thermal Energies -929.801984 Eh
Sum of electronic and thermal Enthalpies -929.801040 Eh
Sum of electronic and thermal Free Energies -929.872538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4813 -1.8498 0.4058 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0939 -133.6279 -142.7454 -3.1735 0.8908 0.6080

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