GENERAL INFO

Title: 000154404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3
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: -1006.84608968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6569 -2.8164 0.3318 2.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4543 -146.2377 -146.6881 0.1002 -2.4537 -4.8833

JOB |

Energies

Energy Value Units
SCF Done: -1006.84609367 Eh
Zero-point correction 0.501381 Eh
Thermal correction to Energy 0.527052 Eh
Thermal correction to Enthalpy 0.527996 Eh
Thermal correction to Gibbs Free Energy 0.445644 Eh
Sum of electronic and zero-point Energies -1006.344713 Eh
Sum of electronic and thermal Energies -1006.319042 Eh
Sum of electronic and thermal Enthalpies -1006.318098 Eh
Sum of electronic and thermal Free Energies -1006.400450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 2.8259 -0.3012 2.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4346 -146.2093 -146.8668 -0.1404 2.3812 -4.8199

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