GENERAL INFO

Title: 000114865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94000
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: -1120.01059098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3932 0.0791 -1.9587 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0031 -160.6843 -154.7132 -15.9445 -3.0056 -6.0847

JOB |

Energies

Energy Value Units
SCF Done: -1120.01054649 Eh
Zero-point correction 0.509918 Eh
Thermal correction to Energy 0.537273 Eh
Thermal correction to Enthalpy 0.538217 Eh
Thermal correction to Gibbs Free Energy 0.448981 Eh
Sum of electronic and zero-point Energies -1119.500629 Eh
Sum of electronic and thermal Energies -1119.473273 Eh
Sum of electronic and thermal Enthalpies -1119.472329 Eh
Sum of electronic and thermal Free Energies -1119.561565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 -0.0602 1.9850 1.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1763 -161.0617 -154.3942 15.7811 -1.3736 6.8355

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