GENERAL INFO

Title: 000197245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117149
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: -1143.32492083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4304 1.4212 -1.2922 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3448 -145.2454 -156.5847 9.2388 -15.2358 -5.2627

JOB |

Energies

Energy Value Units
SCF Done: -1143.32492557 Eh
Zero-point correction 0.390793 Eh
Thermal correction to Energy 0.412994 Eh
Thermal correction to Enthalpy 0.413938 Eh
Thermal correction to Gibbs Free Energy 0.337912 Eh
Sum of electronic and zero-point Energies -1142.934132 Eh
Sum of electronic and thermal Energies -1142.911932 Eh
Sum of electronic and thermal Enthalpies -1142.910988 Eh
Sum of electronic and thermal Free Energies -1142.987013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4877 -1.6679 -0.6246 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6627 -142.0664 -158.1745 12.7616 11.1149 0.9764

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