GENERAL INFO

Title: 000268374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O4
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: -1292.34929202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4951 -155.3429 -167.3649 38.7606 13.7884 2.5592

JOB |

Energies

Energy Value Units
SCF Done: -1292.34924390 Eh
Zero-point correction 0.371266 Eh
Thermal correction to Energy 0.396522 Eh
Thermal correction to Enthalpy 0.397466 Eh
Thermal correction to Gibbs Free Energy 0.312155 Eh
Sum of electronic and zero-point Energies -1291.977978 Eh
Sum of electronic and thermal Energies -1291.952722 Eh
Sum of electronic and thermal Enthalpies -1291.951778 Eh
Sum of electronic and thermal Free Energies -1292.037089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6015 -154.8574 -167.7503 -41.0359 1.7671 0.5699

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