GENERAL INFO

Title: 000161323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101721
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: -1006.63165560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 -0.9698 0.9233 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2104 -136.1242 -150.1172 -6.3469 -1.7941 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -1006.63166131 Eh
Zero-point correction 0.486174 Eh
Thermal correction to Energy 0.511875 Eh
Thermal correction to Enthalpy 0.512819 Eh
Thermal correction to Gibbs Free Energy 0.429612 Eh
Sum of electronic and zero-point Energies -1006.145487 Eh
Sum of electronic and thermal Energies -1006.119787 Eh
Sum of electronic and thermal Enthalpies -1006.118843 Eh
Sum of electronic and thermal Free Energies -1006.202049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5396 -0.9808 0.9101 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3952 -136.0611 -150.1475 -6.2170 -2.0426 0.5246

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