GENERAL INFO

Title: 000236825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O5
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: -1192.78747922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1931 -2.4078 -1.6468 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2829 -166.4949 -154.7398 10.1533 -15.0033 3.5893

JOB |

Energies

Energy Value Units
SCF Done: -1192.78747526 Eh
Zero-point correction 0.473794 Eh
Thermal correction to Energy 0.499233 Eh
Thermal correction to Enthalpy 0.500178 Eh
Thermal correction to Gibbs Free Energy 0.420007 Eh
Sum of electronic and zero-point Energies -1192.313681 Eh
Sum of electronic and thermal Energies -1192.288242 Eh
Sum of electronic and thermal Enthalpies -1192.287298 Eh
Sum of electronic and thermal Free Energies -1192.367468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1354 2.4231 1.7330 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3688 -166.0648 -155.2761 -9.7562 16.1537 3.4773

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