GENERAL INFO

Title: 000065555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38498
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: -1120.05105928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1617 -3.9479 -0.6238 5.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9870 -161.8854 -149.7216 -3.3864 -11.9042 7.7248

JOB |

Energies

Energy Value Units
SCF Done: -1120.05114566 Eh
Zero-point correction 0.515849 Eh
Thermal correction to Energy 0.540678 Eh
Thermal correction to Enthalpy 0.541623 Eh
Thermal correction to Gibbs Free Energy 0.463959 Eh
Sum of electronic and zero-point Energies -1119.535297 Eh
Sum of electronic and thermal Energies -1119.510467 Eh
Sum of electronic and thermal Enthalpies -1119.509523 Eh
Sum of electronic and thermal Free Energies -1119.587186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2550 3.7945 -0.9842 5.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3696 -162.8575 -148.1685 -1.9429 11.8565 -6.7969

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