GENERAL INFO

Title: 000101898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -969.754593861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2985 -2.5285 1.7144 3.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5435 -144.0804 -139.5603 -3.4315 -3.5317 2.3483

JOB |

Energies

Energy Value Units
SCF Done: -969.754599485 Eh
Zero-point correction 0.507640 Eh
Thermal correction to Energy 0.530680 Eh
Thermal correction to Enthalpy 0.531624 Eh
Thermal correction to Gibbs Free Energy 0.458138 Eh
Sum of electronic and zero-point Energies -969.246960 Eh
Sum of electronic and thermal Energies -969.223920 Eh
Sum of electronic and thermal Enthalpies -969.222975 Eh
Sum of electronic and thermal Free Energies -969.296461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3017 2.5393 -1.6960 3.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6611 -143.9435 -139.5117 3.4801 3.4981 2.2430

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