GENERAL INFO

Title: 000241656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O
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: -1071.73284973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4868 -0.2096 -1.5718 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1299 -148.2454 -139.4800 -10.1508 0.1458 -0.0497

JOB |

Energies

Energy Value Units
SCF Done: -1071.73286458 Eh
Zero-point correction 0.367781 Eh
Thermal correction to Energy 0.389450 Eh
Thermal correction to Enthalpy 0.390394 Eh
Thermal correction to Gibbs Free Energy 0.314387 Eh
Sum of electronic and zero-point Energies -1071.365083 Eh
Sum of electronic and thermal Energies -1071.343415 Eh
Sum of electronic and thermal Enthalpies -1071.342470 Eh
Sum of electronic and thermal Free Energies -1071.418478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4314 -0.9069 1.5157 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5826 -146.6166 -140.8177 9.4644 3.9363 -3.1490

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