GENERAL INFO

Title: 000124587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 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: -1202.15694013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 -2.3800 1.8254 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7889 -153.2691 -167.9785 -0.0043 -21.9678 7.4040

JOB |

Energies

Energy Value Units
SCF Done: -1202.15694465 Eh
Zero-point correction 0.386030 Eh
Thermal correction to Energy 0.410413 Eh
Thermal correction to Enthalpy 0.411357 Eh
Thermal correction to Gibbs Free Energy 0.330248 Eh
Sum of electronic and zero-point Energies -1201.770914 Eh
Sum of electronic and thermal Energies -1201.746532 Eh
Sum of electronic and thermal Enthalpies -1201.745588 Eh
Sum of electronic and thermal Free Energies -1201.826696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9201 2.3173 1.8889 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8287 -153.2979 -168.4047 -0.3284 21.8129 -7.4425

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