GENERAL INFO

Title: 000293684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O2
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: -1111.22160928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0263 0.2417 0.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2907 -150.3311 -156.5343 9.1477 0.7253 0.6919

JOB |

Energies

Energy Value Units
SCF Done: -1111.22161779 Eh
Zero-point correction 0.407541 Eh
Thermal correction to Energy 0.431928 Eh
Thermal correction to Enthalpy 0.432872 Eh
Thermal correction to Gibbs Free Energy 0.351185 Eh
Sum of electronic and zero-point Energies -1110.814076 Eh
Sum of electronic and thermal Energies -1110.789690 Eh
Sum of electronic and thermal Enthalpies -1110.788746 Eh
Sum of electronic and thermal Free Energies -1110.870432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0041 -0.2425 0.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2539 -150.2915 -156.6161 -9.0725 -0.0164 -0.0239

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