GENERAL INFO

Title: 000230873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O4
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: -1293.51008739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 5.6336 0.0010 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4913 -167.7978 -147.5492 0.0053 -27.8399 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1293.51009319 Eh
Zero-point correction 0.392704 Eh
Thermal correction to Energy 0.419767 Eh
Thermal correction to Enthalpy 0.420711 Eh
Thermal correction to Gibbs Free Energy 0.332680 Eh
Sum of electronic and zero-point Energies -1293.117389 Eh
Sum of electronic and thermal Energies -1293.090326 Eh
Sum of electronic and thermal Enthalpies -1293.089382 Eh
Sum of electronic and thermal Free Energies -1293.177413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0002 5.6332 5.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0482 -144.9914 -168.0494 28.4540 0.0020 0.0004

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