GENERAL INFO

Title: 000135229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 3
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: -1075.70419972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 0.1287 3.4695 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3775 -144.0273 -142.1500 10.2766 0.5092 2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1075.70434182 Eh
Zero-point correction 0.380802 Eh
Thermal correction to Energy 0.402459 Eh
Thermal correction to Enthalpy 0.403403 Eh
Thermal correction to Gibbs Free Energy 0.329206 Eh
Sum of electronic and zero-point Energies -1075.323540 Eh
Sum of electronic and thermal Energies -1075.301883 Eh
Sum of electronic and thermal Enthalpies -1075.300939 Eh
Sum of electronic and thermal Free Energies -1075.375136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6304 -0.6839 3.5271 5.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5670 -144.3437 -142.7177 9.7830 0.4362 -3.0122

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