GENERAL INFO

Title: 000157667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.689078611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2441 -0.9919 -1.2690 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8758 -140.2911 -138.4271 -2.7914 -13.8455 -2.7178

JOB |

Energies

Energy Value Units
SCF Done: -931.688999910 Eh
Zero-point correction 0.492427 Eh
Thermal correction to Energy 0.518626 Eh
Thermal correction to Enthalpy 0.519570 Eh
Thermal correction to Gibbs Free Energy 0.431334 Eh
Sum of electronic and zero-point Energies -931.196573 Eh
Sum of electronic and thermal Energies -931.170374 Eh
Sum of electronic and thermal Enthalpies -931.169430 Eh
Sum of electronic and thermal Free Energies -931.257666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2460 1.2778 -0.9739 4.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7762 -141.4768 -137.1336 -6.5656 12.8323 1.9446

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