GENERAL INFO

Title: 000170591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -931.701497933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 0.6534 0.2201 1.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7770 -144.3553 -135.7204 13.3120 -11.0819 6.1712

JOB |

Energies

Energy Value Units
SCF Done: -931.701511328 Eh
Zero-point correction 0.502516 Eh
Thermal correction to Energy 0.524300 Eh
Thermal correction to Enthalpy 0.525244 Eh
Thermal correction to Gibbs Free Energy 0.456454 Eh
Sum of electronic and zero-point Energies -931.198996 Eh
Sum of electronic and thermal Energies -931.177211 Eh
Sum of electronic and thermal Enthalpies -931.176267 Eh
Sum of electronic and thermal Free Energies -931.245057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 -0.6547 0.2299 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6533 -144.6306 -135.5130 13.4290 10.8783 -6.0964

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