GENERAL INFO

Title: 000265623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O4
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: -1512.42755607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0004 9.7624 9.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1763 -190.4289 -157.1424 -0.0571 -0.0008 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1512.42755607 Eh
Zero-point correction 0.414485 Eh
Thermal correction to Energy 0.445182 Eh
Thermal correction to Enthalpy 0.446126 Eh
Thermal correction to Gibbs Free Energy 0.350647 Eh
Sum of electronic and zero-point Energies -1512.013071 Eh
Sum of electronic and thermal Energies -1511.982374 Eh
Sum of electronic and thermal Enthalpies -1511.981430 Eh
Sum of electronic and thermal Free Energies -1512.076909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 9.7624 -0.0006 9.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1764 -152.9628 -190.4289 0.0004 0.0659 0.0000

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