GENERAL INFO

Title: 000279629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N4O2
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: -1218.19745413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 -2.0232 2.3626 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7629 -147.0204 -166.4362 -8.7559 8.9883 -4.2884

JOB |

Energies

Energy Value Units
SCF Done: -1218.19737857 Eh
Zero-point correction 0.377060 Eh
Thermal correction to Energy 0.398593 Eh
Thermal correction to Enthalpy 0.399537 Eh
Thermal correction to Gibbs Free Energy 0.324303 Eh
Sum of electronic and zero-point Energies -1217.820319 Eh
Sum of electronic and thermal Energies -1217.798786 Eh
Sum of electronic and thermal Enthalpies -1217.797842 Eh
Sum of electronic and thermal Free Energies -1217.873076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6439 -2.9081 0.9939 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9706 -150.2060 -164.3582 -13.0311 2.7057 5.7647

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