GENERAL INFO

Title: 000289067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3O2
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: -1202.22398944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2862 1.6175 0.3300 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2288 -155.2761 -165.9855 6.1821 -0.4641 5.9897

JOB |

Energies

Energy Value Units
SCF Done: -1202.22397507 Eh
Zero-point correction 0.388311 Eh
Thermal correction to Energy 0.412706 Eh
Thermal correction to Enthalpy 0.413651 Eh
Thermal correction to Gibbs Free Energy 0.331104 Eh
Sum of electronic and zero-point Energies -1201.835664 Eh
Sum of electronic and thermal Energies -1201.811269 Eh
Sum of electronic and thermal Enthalpies -1201.810324 Eh
Sum of electronic and thermal Free Energies -1201.892871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 1.7825 -0.9887 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8378 -154.0414 -168.5763 3.3393 -1.2869 -2.7086

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