GENERAL INFO

Title: 000239545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.60087906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2283 0.3741 -1.7403 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0881 -140.5922 -150.5008 3.5876 -4.7972 8.2943

JOB |

Energies

Energy Value Units
SCF Done: -1006.60086303 Eh
Zero-point correction 0.480515 Eh
Thermal correction to Energy 0.508840 Eh
Thermal correction to Enthalpy 0.509785 Eh
Thermal correction to Gibbs Free Energy 0.419637 Eh
Sum of electronic and zero-point Energies -1006.120349 Eh
Sum of electronic and thermal Energies -1006.092023 Eh
Sum of electronic and thermal Enthalpies -1006.091078 Eh
Sum of electronic and thermal Free Energies -1006.181226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0399 -0.1025 -1.9907 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2389 -135.9331 -156.4801 -0.5922 2.9182 0.5391

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