GENERAL INFO

Title: 000196945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1005.43062382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2154 0.6033 0.5420 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2673 -138.6639 -142.8282 4.1985 -7.0268 -9.3028

JOB |

Energies

Energy Value Units
SCF Done: -1005.43059293 Eh
Zero-point correction 0.464168 Eh
Thermal correction to Energy 0.489764 Eh
Thermal correction to Enthalpy 0.490708 Eh
Thermal correction to Gibbs Free Energy 0.401233 Eh
Sum of electronic and zero-point Energies -1004.966425 Eh
Sum of electronic and thermal Energies -1004.940829 Eh
Sum of electronic and thermal Enthalpies -1004.939885 Eh
Sum of electronic and thermal Free Energies -1005.029360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2149 -0.5268 0.6179 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0695 -136.7265 -144.8335 5.1209 6.5724 8.5677

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