GENERAL INFO

Title: 000155519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95999
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: -929.225497117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1743 3.0751 -3.7828 5.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1695 -141.1823 -138.4788 3.1757 -2.7084 1.3248

JOB |

Energies

Energy Value Units
SCF Done: -929.225502743 Eh
Zero-point correction 0.449199 Eh
Thermal correction to Energy 0.473868 Eh
Thermal correction to Enthalpy 0.474812 Eh
Thermal correction to Gibbs Free Energy 0.395034 Eh
Sum of electronic and zero-point Energies -928.776304 Eh
Sum of electronic and thermal Energies -928.751635 Eh
Sum of electronic and thermal Enthalpies -928.750691 Eh
Sum of electronic and thermal Free Energies -928.830469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6452 4.5007 0.5473 5.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5892 -140.4677 -138.2655 -5.1043 2.3526 1.5701

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