GENERAL INFO

Title: 000153163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98367
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: -1370.81954476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5370 2.3145 -2.2266 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1946 -155.5851 -180.2187 13.6646 0.3544 -7.9752

JOB |

Energies

Energy Value Units
SCF Done: -1370.81954368 Eh
Zero-point correction 0.425601 Eh
Thermal correction to Energy 0.452918 Eh
Thermal correction to Enthalpy 0.453862 Eh
Thermal correction to Gibbs Free Energy 0.365442 Eh
Sum of electronic and zero-point Energies -1370.393943 Eh
Sum of electronic and thermal Energies -1370.366625 Eh
Sum of electronic and thermal Enthalpies -1370.365681 Eh
Sum of electronic and thermal Free Energies -1370.454102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -2.3344 2.2038 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2986 -155.7035 -180.3416 -13.7264 -0.5314 -7.5621

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