GENERAL INFO

Title: 000131467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 2
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: -1109.94992808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0159 -0.3798 4.0926 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9167 -142.6326 -157.3241 -5.8418 16.2036 8.9564

JOB |

Energies

Energy Value Units
SCF Done: -1109.94992123 Eh
Zero-point correction 0.387334 Eh
Thermal correction to Energy 0.410246 Eh
Thermal correction to Enthalpy 0.411190 Eh
Thermal correction to Gibbs Free Energy 0.330709 Eh
Sum of electronic and zero-point Energies -1109.562587 Eh
Sum of electronic and thermal Energies -1109.539675 Eh
Sum of electronic and thermal Enthalpies -1109.538731 Eh
Sum of electronic and thermal Free Energies -1109.619213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 -0.8085 4.0166 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2563 -138.9448 -160.5939 -0.9817 -16.9150 -3.0909

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