GENERAL INFO

Title: 000005754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2584
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: -1192.78406691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2586 -3.2177 1.8452 5.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1362 -144.4854 -159.2206 -13.9467 -13.2653 1.1590

JOB |

Energies

Energy Value Units
SCF Done: -1192.78406728 Eh
Zero-point correction 0.473114 Eh
Thermal correction to Energy 0.498642 Eh
Thermal correction to Enthalpy 0.499587 Eh
Thermal correction to Gibbs Free Energy 0.419775 Eh
Sum of electronic and zero-point Energies -1192.310954 Eh
Sum of electronic and thermal Energies -1192.285425 Eh
Sum of electronic and thermal Enthalpies -1192.284481 Eh
Sum of electronic and thermal Free Energies -1192.364292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2815 3.2378 1.7545 5.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0220 -144.4658 -159.1419 -13.8080 13.6201 -1.5111

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