GENERAL INFO

Title: 000102622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.61825098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3101 1.5467 1.2744 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7008 -134.1433 -148.9258 5.5467 -0.6510 0.3254

JOB |

Energies

Energy Value Units
SCF Done: -1006.61814641 Eh
Zero-point correction 0.486147 Eh
Thermal correction to Energy 0.511887 Eh
Thermal correction to Enthalpy 0.512831 Eh
Thermal correction to Gibbs Free Energy 0.429819 Eh
Sum of electronic and zero-point Energies -1006.131999 Eh
Sum of electronic and thermal Energies -1006.106260 Eh
Sum of electronic and thermal Enthalpies -1006.105316 Eh
Sum of electronic and thermal Free Energies -1006.188328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3417 1.6204 1.1709 2.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6855 -134.2157 -149.0552 5.4402 -1.2384 -0.7862

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