GENERAL INFO

Title: 000242481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O5
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: -1232.02897232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 -3.2907 -1.7681 4.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0629 -150.2668 -164.6404 17.7493 -12.7054 1.8256

JOB |

Energies

Energy Value Units
SCF Done: -1232.02898006 Eh
Zero-point correction 0.501155 Eh
Thermal correction to Energy 0.528102 Eh
Thermal correction to Enthalpy 0.529047 Eh
Thermal correction to Gibbs Free Energy 0.446127 Eh
Sum of electronic and zero-point Energies -1231.527825 Eh
Sum of electronic and thermal Energies -1231.500878 Eh
Sum of electronic and thermal Enthalpies -1231.499934 Eh
Sum of electronic and thermal Free Energies -1231.582853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 3.3015 1.6722 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7502 -151.0110 -164.6843 -18.9890 12.9229 1.5040

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