GENERAL INFO

Title: 000134429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 1
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: -1109.78152320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 3.3764 -0.2544 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2287 -146.1304 -151.2650 -10.7624 -8.8119 -2.0079

JOB |

Energies

Energy Value Units
SCF Done: -1109.78148762 Eh
Zero-point correction 0.372837 Eh
Thermal correction to Energy 0.394665 Eh
Thermal correction to Enthalpy 0.395609 Eh
Thermal correction to Gibbs Free Energy 0.320223 Eh
Sum of electronic and zero-point Energies -1109.408651 Eh
Sum of electronic and thermal Energies -1109.386823 Eh
Sum of electronic and thermal Enthalpies -1109.385878 Eh
Sum of electronic and thermal Free Energies -1109.461265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0453 3.3382 -0.3115 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8944 -146.9131 -150.8472 -10.8631 -8.6267 -2.2139

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