GENERAL INFO

Title: 000005864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 5
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: -1195.18720340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1479 3.4271 0.8832 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1464 -159.6728 -161.2559 3.5684 6.6706 10.7983

JOB |

Energies

Energy Value Units
SCF Done: -1195.18697072 Eh
Zero-point correction 0.519294 Eh
Thermal correction to Energy 0.545277 Eh
Thermal correction to Enthalpy 0.546221 Eh
Thermal correction to Gibbs Free Energy 0.466292 Eh
Sum of electronic and zero-point Energies -1194.667677 Eh
Sum of electronic and thermal Energies -1194.641694 Eh
Sum of electronic and thermal Enthalpies -1194.640750 Eh
Sum of electronic and thermal Free Energies -1194.720679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2291 3.1673 -1.4650 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3572 -162.9953 -157.4665 -2.0153 6.9130 -10.7229

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