GENERAL INFO

Title: 000125982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 4
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: -1216.31691467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 5.2758 -0.0004 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5934 -105.8604 -152.2657 13.5502 0.1556 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1216.31691659 Eh
Zero-point correction 0.359850 Eh
Thermal correction to Energy 0.384481 Eh
Thermal correction to Enthalpy 0.385425 Eh
Thermal correction to Gibbs Free Energy 0.304658 Eh
Sum of electronic and zero-point Energies -1215.957067 Eh
Sum of electronic and thermal Energies -1215.932435 Eh
Sum of electronic and thermal Enthalpies -1215.931491 Eh
Sum of electronic and thermal Free Energies -1216.012259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 -5.2727 -0.0011 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7503 -107.2629 -152.2656 13.2882 -0.1490 -0.0171

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