GENERAL INFO

Title: 000146500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78703
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: -1370.94927759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 5.6920 -0.0005 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1139 -172.2145 -180.9166 -0.0338 15.3235 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1370.94927600 Eh
Zero-point correction 0.428492 Eh
Thermal correction to Energy 0.457210 Eh
Thermal correction to Enthalpy 0.458154 Eh
Thermal correction to Gibbs Free Energy 0.364662 Eh
Sum of electronic and zero-point Energies -1370.520784 Eh
Sum of electronic and thermal Energies -1370.492066 Eh
Sum of electronic and thermal Enthalpies -1370.491122 Eh
Sum of electronic and thermal Free Energies -1370.584614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 5.6920 0.0006 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3360 -169.4518 -180.6942 0.0286 15.5150 0.0008

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