GENERAL INFO

Title: 000140628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1150.92290472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 -1.1112 -0.3182 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3012 -155.3160 -154.8844 7.3292 0.9853 7.5890

JOB |

Energies

Energy Value Units
SCF Done: -1150.92296802 Eh
Zero-point correction 0.376904 Eh
Thermal correction to Energy 0.403199 Eh
Thermal correction to Enthalpy 0.404144 Eh
Thermal correction to Gibbs Free Energy 0.317365 Eh
Sum of electronic and zero-point Energies -1150.546065 Eh
Sum of electronic and thermal Energies -1150.519769 Eh
Sum of electronic and thermal Enthalpies -1150.518825 Eh
Sum of electronic and thermal Free Energies -1150.605603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 0.9395 -0.6715 1.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5850 -147.4268 -163.3550 -7.9202 1.8606 -0.7915

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