GENERAL INFO

Title: 000185553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111037
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: -929.324038913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8384 3.3437 -0.9663 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3224 -142.3311 -140.4344 0.5427 -1.7977 5.2908

JOB |

Energies

Energy Value Units
SCF Done: -929.324034129 Eh
Zero-point correction 0.454772 Eh
Thermal correction to Energy 0.477435 Eh
Thermal correction to Enthalpy 0.478379 Eh
Thermal correction to Gibbs Free Energy 0.405109 Eh
Sum of electronic and zero-point Energies -928.869262 Eh
Sum of electronic and thermal Energies -928.846599 Eh
Sum of electronic and thermal Enthalpies -928.845655 Eh
Sum of electronic and thermal Free Energies -928.918926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 -3.3570 -0.9378 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1245 -142.4139 -140.2614 0.3045 1.6211 -5.1312

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