GENERAL INFO

Title: 000296528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O6
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: -1443.83111271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.6632 0.0024 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8991 -164.5483 -180.2835 -0.0410 -11.1831 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1443.83122590 Eh
Zero-point correction 0.401137 Eh
Thermal correction to Energy 0.429713 Eh
Thermal correction to Enthalpy 0.430657 Eh
Thermal correction to Gibbs Free Energy 0.340453 Eh
Sum of electronic and zero-point Energies -1443.430088 Eh
Sum of electronic and thermal Energies -1443.401513 Eh
Sum of electronic and thermal Enthalpies -1443.400569 Eh
Sum of electronic and thermal Free Energies -1443.490773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.6631 0.0000 1.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1055 -164.4420 -177.0723 -0.0057 14.3475 0.0025

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