GENERAL INFO

Title: 000163320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101119
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: -1150.97181518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 0.1549 -0.8232 0.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3180 -148.9971 -154.8242 17.8093 7.8567 1.8263

JOB |

Energies

Energy Value Units
SCF Done: -1150.97176995 Eh
Zero-point correction 0.380850 Eh
Thermal correction to Energy 0.406585 Eh
Thermal correction to Enthalpy 0.407529 Eh
Thermal correction to Gibbs Free Energy 0.322127 Eh
Sum of electronic and zero-point Energies -1150.590919 Eh
Sum of electronic and thermal Energies -1150.565185 Eh
Sum of electronic and thermal Enthalpies -1150.564241 Eh
Sum of electronic and thermal Free Energies -1150.649642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4094 -0.0086 -0.8291 0.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4212 -147.5339 -155.0734 19.6070 4.4832 0.9364

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