GENERAL INFO

Title: 000126825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1003.06379531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3724 0.3302 1.3030 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0405 -136.1906 -139.1494 -1.3761 -0.6778 1.8787

JOB |

Energies

Energy Value Units
SCF Done: -1003.06387945 Eh
Zero-point correction 0.422207 Eh
Thermal correction to Energy 0.444733 Eh
Thermal correction to Enthalpy 0.445678 Eh
Thermal correction to Gibbs Free Energy 0.366371 Eh
Sum of electronic and zero-point Energies -1002.641673 Eh
Sum of electronic and thermal Energies -1002.619146 Eh
Sum of electronic and thermal Enthalpies -1002.618202 Eh
Sum of electronic and thermal Free Energies -1002.697508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4413 0.1888 1.2551 1.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1457 -136.2256 -139.4961 -0.9615 -0.5496 1.5661

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