GENERAL INFO

Title: 000131857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1240.23184937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6591 -0.3078 0.0495 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3325 -164.3889 -159.9136 -5.9645 2.7243 -6.5890

JOB |

Energies

Energy Value Units
SCF Done: -1240.23190877 Eh
Zero-point correction 0.392390 Eh
Thermal correction to Energy 0.416630 Eh
Thermal correction to Enthalpy 0.417574 Eh
Thermal correction to Gibbs Free Energy 0.336134 Eh
Sum of electronic and zero-point Energies -1239.839519 Eh
Sum of electronic and thermal Energies -1239.815279 Eh
Sum of electronic and thermal Enthalpies -1239.814334 Eh
Sum of electronic and thermal Free Energies -1239.895775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6547 -0.3420 -0.0508 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4745 -163.1584 -161.6729 3.8214 -3.8896 -7.0847

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