GENERAL INFO

Title: 000135002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.275735947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3688 -1.2421 1.1716 7.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4121 -142.2656 -125.9285 6.6755 -14.8725 -0.0447

JOB |

Energies

Energy Value Units
SCF Done: -929.275731381 Eh
Zero-point correction 0.446886 Eh
Thermal correction to Energy 0.473511 Eh
Thermal correction to Enthalpy 0.474455 Eh
Thermal correction to Gibbs Free Energy 0.384697 Eh
Sum of electronic and zero-point Energies -928.828845 Eh
Sum of electronic and thermal Energies -928.802220 Eh
Sum of electronic and thermal Enthalpies -928.801276 Eh
Sum of electronic and thermal Free Energies -928.891034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3611 1.2285 1.2326 7.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3671 -142.2187 -126.0920 6.6612 15.9072 -0.4353

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