GENERAL INFO

Title: 000036709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23725
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: -1005.42489390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0187 -0.8789 -0.1220 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6796 -136.9472 -142.5044 -15.6398 11.8893 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1005.42487236 Eh
Zero-point correction 0.467637 Eh
Thermal correction to Energy 0.490659 Eh
Thermal correction to Enthalpy 0.491603 Eh
Thermal correction to Gibbs Free Energy 0.416361 Eh
Sum of electronic and zero-point Energies -1004.957236 Eh
Sum of electronic and thermal Energies -1004.934213 Eh
Sum of electronic and thermal Enthalpies -1004.933269 Eh
Sum of electronic and thermal Free Energies -1005.008512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0286 -0.8304 -0.1359 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6885 -137.3506 -142.9905 -15.7277 13.9473 0.6909

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