GENERAL INFO

Title: 000113715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1143.23510962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1266 -1.8058 0.3745 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7923 -157.1734 -150.2711 -1.5334 2.5888 -2.0247

JOB |

Energies

Energy Value Units
SCF Done: -1143.23507033 Eh
Zero-point correction 0.385909 Eh
Thermal correction to Energy 0.408711 Eh
Thermal correction to Enthalpy 0.409655 Eh
Thermal correction to Gibbs Free Energy 0.332220 Eh
Sum of electronic and zero-point Energies -1142.849161 Eh
Sum of electronic and thermal Energies -1142.826360 Eh
Sum of electronic and thermal Enthalpies -1142.825415 Eh
Sum of electronic and thermal Free Energies -1142.902850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5609 -0.4649 0.5285 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5595 -154.6267 -150.2247 4.3690 5.4470 -1.7386

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