GENERAL INFO

Title: 000210546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1142.04882238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 -3.4886 1.7299 4.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1794 -145.0871 -152.6533 -20.1459 8.6006 -0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1142.04872947 Eh
Zero-point correction 0.366562 Eh
Thermal correction to Energy 0.386947 Eh
Thermal correction to Enthalpy 0.387891 Eh
Thermal correction to Gibbs Free Energy 0.314736 Eh
Sum of electronic and zero-point Energies -1141.682168 Eh
Sum of electronic and thermal Energies -1141.661782 Eh
Sum of electronic and thermal Enthalpies -1141.660838 Eh
Sum of electronic and thermal Free Energies -1141.733993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4802 -3.8815 -0.6157 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0017 -146.5451 -152.1082 22.4779 2.5827 -1.1422

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