GENERAL INFO

Title: 000130151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66807
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: -1143.29289883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3827 -2.0784 4.1538 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1396 -153.2613 -142.4127 -1.8459 5.7005 9.3710

JOB |

Energies

Energy Value Units
SCF Done: -1143.29292974 Eh
Zero-point correction 0.386658 Eh
Thermal correction to Energy 0.411536 Eh
Thermal correction to Enthalpy 0.412480 Eh
Thermal correction to Gibbs Free Energy 0.331919 Eh
Sum of electronic and zero-point Energies -1142.906272 Eh
Sum of electronic and thermal Energies -1142.881394 Eh
Sum of electronic and thermal Enthalpies -1142.880450 Eh
Sum of electronic and thermal Free Energies -1142.961011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 -2.9933 4.2673 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2334 -135.6091 -143.9449 20.8971 -3.0538 10.3851

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