GENERAL INFO

Title: 000031778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19981
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: -1006.60469496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0712 0.8887 -0.8540 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1012 -143.5409 -144.0499 7.1819 -16.6778 5.5349

JOB |

Energies

Energy Value Units
SCF Done: -1006.60458087 Eh
Zero-point correction 0.490327 Eh
Thermal correction to Energy 0.513506 Eh
Thermal correction to Enthalpy 0.514450 Eh
Thermal correction to Gibbs Free Energy 0.439339 Eh
Sum of electronic and zero-point Energies -1006.114254 Eh
Sum of electronic and thermal Energies -1006.091075 Eh
Sum of electronic and thermal Enthalpies -1006.090130 Eh
Sum of electronic and thermal Free Energies -1006.165242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0647 0.7922 0.9747 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4396 -142.6289 -145.3556 -5.5169 -17.9795 -5.3814

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