GENERAL INFO

Title: 000267100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O4
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: -1105.75297496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 6.5962 8.2623 10.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7633 -144.3807 -135.8852 0.5496 -0.7155 14.7124

JOB |

Energies

Energy Value Units
SCF Done: -1105.75298927 Eh
Zero-point correction 0.325604 Eh
Thermal correction to Energy 0.347187 Eh
Thermal correction to Enthalpy 0.348131 Eh
Thermal correction to Gibbs Free Energy 0.271916 Eh
Sum of electronic and zero-point Energies -1105.427385 Eh
Sum of electronic and thermal Energies -1105.405803 Eh
Sum of electronic and thermal Enthalpies -1105.404858 Eh
Sum of electronic and thermal Free Energies -1105.481073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9812 -7.2038 7.7786 10.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8301 -142.8971 -138.3894 0.8356 0.5190 -14.6414

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