GENERAL INFO

Title: 000222786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.60047572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 5.7348 0.1200 5.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0704 -158.1651 -154.0009 -10.9968 13.3723 -0.8113

JOB |

Energies

Energy Value Units
SCF Done: -1191.60048029 Eh
Zero-point correction 0.449974 Eh
Thermal correction to Energy 0.475131 Eh
Thermal correction to Enthalpy 0.476075 Eh
Thermal correction to Gibbs Free Energy 0.396769 Eh
Sum of electronic and zero-point Energies -1191.150506 Eh
Sum of electronic and thermal Energies -1191.125350 Eh
Sum of electronic and thermal Enthalpies -1191.124405 Eh
Sum of electronic and thermal Free Energies -1191.203712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6018 5.7692 0.2014 5.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5360 -157.2469 -154.2815 -9.2773 13.9389 -1.1880

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