GENERAL INFO

Title: 000147705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 5 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: -1273.16608555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 -2.0695 4.6385 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1923 -163.1484 -183.7257 6.7645 -22.1605 5.5243

JOB |

Energies

Energy Value Units
SCF Done: -1273.16607975 Eh
Zero-point correction 0.375807 Eh
Thermal correction to Energy 0.399940 Eh
Thermal correction to Enthalpy 0.400885 Eh
Thermal correction to Gibbs Free Energy 0.321426 Eh
Sum of electronic and zero-point Energies -1272.790272 Eh
Sum of electronic and thermal Energies -1272.766139 Eh
Sum of electronic and thermal Enthalpies -1272.765195 Eh
Sum of electronic and thermal Free Energies -1272.844654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3207 3.0082 3.7641 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8733 -158.0917 -181.5004 18.2876 16.3769 -7.6029

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