GENERAL INFO

Title: 000269215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.17863132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.8166 -4.7173 5.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3620 -130.1017 -167.5336 -0.0137 -0.0136 -13.9431

JOB |

Energies

Energy Value Units
SCF Done: -1148.17863751 Eh
Zero-point correction 0.393567 Eh
Thermal correction to Energy 0.417850 Eh
Thermal correction to Enthalpy 0.418794 Eh
Thermal correction to Gibbs Free Energy 0.337318 Eh
Sum of electronic and zero-point Energies -1147.785070 Eh
Sum of electronic and thermal Energies -1147.760788 Eh
Sum of electronic and thermal Enthalpies -1147.759843 Eh
Sum of electronic and thermal Free Energies -1147.841320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.3996 4.9429 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3643 -128.0179 -169.4523 0.0267 -0.0027 -10.5071

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