GENERAL INFO

Title: 000182345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O5
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: -1187.90927304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 -1.9686 1.4482 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1262 -135.7109 -150.7969 -2.1967 -18.4940 -0.4513

JOB |

Energies

Energy Value Units
SCF Done: -1187.90924734 Eh
Zero-point correction 0.377475 Eh
Thermal correction to Energy 0.403619 Eh
Thermal correction to Enthalpy 0.404563 Eh
Thermal correction to Gibbs Free Energy 0.318390 Eh
Sum of electronic and zero-point Energies -1187.531772 Eh
Sum of electronic and thermal Energies -1187.505628 Eh
Sum of electronic and thermal Enthalpies -1187.504684 Eh
Sum of electronic and thermal Free Energies -1187.590857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 -2.3123 1.4120 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2195 -135.6213 -150.2411 2.4287 -17.9750 2.7108

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