GENERAL INFO

Title: 000157464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95043
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: -1370.94958429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0022 0.0001 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4885 -187.0948 -175.6489 7.4535 14.8797 -0.9896

JOB |

Energies

Energy Value Units
SCF Done: -1370.94950543 Eh
Zero-point correction 0.428429 Eh
Thermal correction to Energy 0.456559 Eh
Thermal correction to Enthalpy 0.457503 Eh
Thermal correction to Gibbs Free Energy 0.366439 Eh
Sum of electronic and zero-point Energies -1370.521076 Eh
Sum of electronic and thermal Energies -1370.492947 Eh
Sum of electronic and thermal Enthalpies -1370.492003 Eh
Sum of electronic and thermal Free Energies -1370.583066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0022 0.0002 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1716 -186.5670 -176.4820 -4.9744 15.7872 2.8009

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