GENERAL INFO

Title: 000092783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 1
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: -854.182573479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 -1.0336 -0.0579 1.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1280 -120.5194 -132.9921 6.5545 0.2121 0.9289

JOB |

Energies

Energy Value Units
SCF Done: -854.182548427 Eh
Zero-point correction 0.450516 Eh
Thermal correction to Energy 0.472053 Eh
Thermal correction to Enthalpy 0.472997 Eh
Thermal correction to Gibbs Free Energy 0.402954 Eh
Sum of electronic and zero-point Energies -853.732033 Eh
Sum of electronic and thermal Energies -853.710496 Eh
Sum of electronic and thermal Enthalpies -853.709551 Eh
Sum of electronic and thermal Free Energies -853.779594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7842 1.0226 -0.0848 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3425 -120.2859 -132.9544 6.4449 -0.2853 -1.1380

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