GENERAL INFO

Title: 000146508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 4
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: -1370.92407046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.7051 0.8955 5.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7770 -177.7033 -177.5186 0.0108 -0.0278 -5.8576

JOB |

Energies

Energy Value Units
SCF Done: -1370.92405587 Eh
Zero-point correction 0.425705 Eh
Thermal correction to Energy 0.454225 Eh
Thermal correction to Enthalpy 0.455169 Eh
Thermal correction to Gibbs Free Energy 0.364530 Eh
Sum of electronic and zero-point Energies -1370.498351 Eh
Sum of electronic and thermal Energies -1370.469831 Eh
Sum of electronic and thermal Enthalpies -1370.468886 Eh
Sum of electronic and thermal Free Energies -1370.559526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.6427 1.2304 5.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7792 -175.2401 -178.5019 -0.0009 0.0014 -6.3047

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