GENERAL INFO

Title: 000018888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13268
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: -1143.19727895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 6.9364 -3.7683 7.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2701 -153.4467 -143.7531 -27.3574 18.6733 0.8273

JOB |

Energies

Energy Value Units
SCF Done: -1143.19720445 Eh
Zero-point correction 0.388431 Eh
Thermal correction to Energy 0.410606 Eh
Thermal correction to Enthalpy 0.411550 Eh
Thermal correction to Gibbs Free Energy 0.333874 Eh
Sum of electronic and zero-point Energies -1142.808774 Eh
Sum of electronic and thermal Energies -1142.786598 Eh
Sum of electronic and thermal Enthalpies -1142.785654 Eh
Sum of electronic and thermal Free Energies -1142.863330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6855 -7.4982 -2.4261 7.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0784 -155.3456 -143.0693 -30.0999 -13.2658 1.5216

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