GENERAL INFO

Title: 000230872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O2
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: -1143.24923453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 4.9873 -0.0005 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4877 -148.1502 -158.8811 0.0011 -28.7761 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1143.24922976 Eh
Zero-point correction 0.383967 Eh
Thermal correction to Energy 0.408940 Eh
Thermal correction to Enthalpy 0.409884 Eh
Thermal correction to Gibbs Free Energy 0.325996 Eh
Sum of electronic and zero-point Energies -1142.865263 Eh
Sum of electronic and thermal Energies -1142.840290 Eh
Sum of electronic and thermal Enthalpies -1142.839345 Eh
Sum of electronic and thermal Free Energies -1142.923234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.9873 0.0003 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6483 -148.0834 -157.7202 -0.0018 -29.9090 -0.0001

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