GENERAL INFO

Title: 000233254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.79845039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7281 1.5485 2.4628 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5470 -151.3072 -145.2777 21.3301 -1.5004 -2.0947

JOB |

Energies

Energy Value Units
SCF Done: -1007.79848068 Eh
Zero-point correction 0.511997 Eh
Thermal correction to Energy 0.536283 Eh
Thermal correction to Enthalpy 0.537227 Eh
Thermal correction to Gibbs Free Energy 0.459652 Eh
Sum of electronic and zero-point Energies -1007.286484 Eh
Sum of electronic and thermal Energies -1007.262198 Eh
Sum of electronic and thermal Enthalpies -1007.261254 Eh
Sum of electronic and thermal Free Energies -1007.338829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6941 1.6494 -2.4066 2.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6254 -152.1390 -144.9352 -21.2847 -2.4763 1.0350

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