GENERAL INFO

Title: 000296505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189718
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: -1292.33227113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2473 -146.2461 -167.1540 -11.8391 4.3173 3.7305

JOB |

Energies

Energy Value Units
SCF Done: -1292.33231832 Eh
Zero-point correction 0.369227 Eh
Thermal correction to Energy 0.395769 Eh
Thermal correction to Enthalpy 0.396713 Eh
Thermal correction to Gibbs Free Energy 0.310936 Eh
Sum of electronic and zero-point Energies -1291.963092 Eh
Sum of electronic and thermal Energies -1291.936549 Eh
Sum of electronic and thermal Enthalpies -1291.935605 Eh
Sum of electronic and thermal Free Energies -1292.021383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1433 -147.2406 -166.2659 12.1032 3.1998 -5.6225

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