GENERAL INFO

Title: 000191302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1219.40339350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5889 -3.1043 2.9143 7.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3891 -149.7545 -156.8194 8.8069 -5.7202 -11.9950

JOB |

Energies

Energy Value Units
SCF Done: -1219.40337412 Eh
Zero-point correction 0.397341 Eh
Thermal correction to Energy 0.422814 Eh
Thermal correction to Enthalpy 0.423758 Eh
Thermal correction to Gibbs Free Energy 0.341201 Eh
Sum of electronic and zero-point Energies -1219.006033 Eh
Sum of electronic and thermal Energies -1218.980560 Eh
Sum of electronic and thermal Enthalpies -1218.979616 Eh
Sum of electronic and thermal Free Energies -1219.062173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9482 -1.4079 4.7849 7.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9257 -164.9777 -145.7189 6.1649 -13.7944 -4.6841

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