GENERAL INFO

Title: 000090931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 4
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: -1192.55428478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1485 -5.5803 -1.0709 6.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3454 -154.1556 -162.6947 -11.1718 -15.9855 -2.5769

JOB |

Energies

Energy Value Units
SCF Done: -1192.55433046 Eh
Zero-point correction 0.456490 Eh
Thermal correction to Energy 0.482553 Eh
Thermal correction to Enthalpy 0.483497 Eh
Thermal correction to Gibbs Free Energy 0.398967 Eh
Sum of electronic and zero-point Energies -1192.097841 Eh
Sum of electronic and thermal Energies -1192.071778 Eh
Sum of electronic and thermal Enthalpies -1192.070834 Eh
Sum of electronic and thermal Free Energies -1192.155363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0882 5.3463 2.0175 6.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5016 -153.3012 -163.4334 8.9519 17.8759 -1.2181

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