GENERAL INFO

Title: 000192862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.06143994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 0.2684 1.2330 1.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9380 -160.0082 -151.8221 -13.5284 -0.0907 -8.9512

JOB |

Energies

Energy Value Units
SCF Done: -1120.06144340 Eh
Zero-point correction 0.518736 Eh
Thermal correction to Energy 0.542371 Eh
Thermal correction to Enthalpy 0.543315 Eh
Thermal correction to Gibbs Free Energy 0.469007 Eh
Sum of electronic and zero-point Energies -1119.542708 Eh
Sum of electronic and thermal Energies -1119.519073 Eh
Sum of electronic and thermal Enthalpies -1119.518128 Eh
Sum of electronic and thermal Free Energies -1119.592436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3397 0.2202 -1.2416 1.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2434 -158.8903 -152.6233 13.4494 -0.8516 9.2779

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