GENERAL INFO

Title: 000180393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109540
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: -1005.42099136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 0.2499 0.2342 0.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4755 -140.3819 -138.4994 -0.6178 4.7273 3.2249

JOB |

Energies

Energy Value Units
SCF Done: -1005.42094498 Eh
Zero-point correction 0.464059 Eh
Thermal correction to Energy 0.489656 Eh
Thermal correction to Enthalpy 0.490600 Eh
Thermal correction to Gibbs Free Energy 0.403553 Eh
Sum of electronic and zero-point Energies -1004.956886 Eh
Sum of electronic and thermal Energies -1004.931289 Eh
Sum of electronic and thermal Enthalpies -1004.930345 Eh
Sum of electronic and thermal Free Energies -1005.017392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 -0.3237 -0.2198 0.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0071 -140.0954 -137.1944 1.2617 -5.0965 1.6238

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