GENERAL INFO

Title: 000193681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.80452184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 1.8163 0.9514 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4267 -159.8770 -153.8635 -1.6355 -0.5507 2.5310

JOB |

Energies

Energy Value Units
SCF Done: -1192.80456939 Eh
Zero-point correction 0.461848 Eh
Thermal correction to Energy 0.491706 Eh
Thermal correction to Enthalpy 0.492650 Eh
Thermal correction to Gibbs Free Energy 0.400182 Eh
Sum of electronic and zero-point Energies -1192.342721 Eh
Sum of electronic and thermal Energies -1192.312863 Eh
Sum of electronic and thermal Enthalpies -1192.311919 Eh
Sum of electronic and thermal Free Energies -1192.404388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1485 0.0235 2.1224 2.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8368 -157.2387 -156.0327 0.6253 -1.0212 -3.9547

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