GENERAL INFO

Title: 000205462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.79130956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2195 0.9436 -2.3926 4.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6452 -145.8167 -145.5207 -3.2955 -14.0136 1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1081.79142200 Eh
Zero-point correction 0.494423 Eh
Thermal correction to Energy 0.518151 Eh
Thermal correction to Enthalpy 0.519095 Eh
Thermal correction to Gibbs Free Energy 0.442590 Eh
Sum of electronic and zero-point Energies -1081.296999 Eh
Sum of electronic and thermal Energies -1081.273271 Eh
Sum of electronic and thermal Enthalpies -1081.272327 Eh
Sum of electronic and thermal Free Energies -1081.348832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2617 -0.3490 -2.4935 4.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3906 -145.5213 -145.7256 -7.3451 12.2621 -1.1849

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