GENERAL INFO

Title: 000150873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 O 1
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: -933.862839767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3669 -1.2543 0.4810 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3144 -142.3639 -143.1261 -10.2728 2.7966 -1.2901

JOB |

Energies

Energy Value Units
SCF Done: -933.862854237 Eh
Zero-point correction 0.531497 Eh
Thermal correction to Energy 0.554758 Eh
Thermal correction to Enthalpy 0.555702 Eh
Thermal correction to Gibbs Free Energy 0.481940 Eh
Sum of electronic and zero-point Energies -933.331357 Eh
Sum of electronic and thermal Energies -933.308096 Eh
Sum of electronic and thermal Enthalpies -933.307152 Eh
Sum of electronic and thermal Free Energies -933.380914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 1.2662 -0.4657 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3328 -142.3391 -143.1396 10.3651 -2.6814 -1.3095

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