GENERAL INFO

Title: 000194357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1230.86727260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2246 0.3563 -5.6187 9.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9525 -156.3496 -168.2243 -8.9609 16.6242 2.7494

JOB |

Energies

Energy Value Units
SCF Done: -1230.86722550 Eh
Zero-point correction 0.480501 Eh
Thermal correction to Energy 0.506335 Eh
Thermal correction to Enthalpy 0.507279 Eh
Thermal correction to Gibbs Free Energy 0.426764 Eh
Sum of electronic and zero-point Energies -1230.386724 Eh
Sum of electronic and thermal Energies -1230.360891 Eh
Sum of electronic and thermal Enthalpies -1230.359947 Eh
Sum of electronic and thermal Free Energies -1230.440461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2437 0.6330 5.5698 9.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2868 -156.8754 -167.9525 9.8959 16.9035 -3.2674

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