GENERAL INFO

Title: 000289966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O5
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: -1227.24112233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5254 2.8302 -1.6004 9.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4851 -162.8745 -161.1898 6.2869 -5.2959 9.6737

JOB |

Energies

Energy Value Units
SCF Done: -1227.24110447 Eh
Zero-point correction 0.404835 Eh
Thermal correction to Energy 0.432263 Eh
Thermal correction to Enthalpy 0.433207 Eh
Thermal correction to Gibbs Free Energy 0.344657 Eh
Sum of electronic and zero-point Energies -1226.836269 Eh
Sum of electronic and thermal Energies -1226.808841 Eh
Sum of electronic and thermal Enthalpies -1226.807897 Eh
Sum of electronic and thermal Free Energies -1226.896448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4145 3.2154 -1.4508 9.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1440 -165.1342 -160.1932 8.0840 -5.1686 9.9582

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