GENERAL INFO

Title: 000270611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172721
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: -1105.59015999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2856 -0.1509 2.9165 6.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3679 -140.1795 -136.4680 19.9156 -9.0067 15.5803

JOB |

Energies

Energy Value Units
SCF Done: -1105.59020100 Eh
Zero-point correction 0.326314 Eh
Thermal correction to Energy 0.347432 Eh
Thermal correction to Enthalpy 0.348377 Eh
Thermal correction to Gibbs Free Energy 0.273717 Eh
Sum of electronic and zero-point Energies -1105.263887 Eh
Sum of electronic and thermal Energies -1105.242769 Eh
Sum of electronic and thermal Enthalpies -1105.241824 Eh
Sum of electronic and thermal Free Energies -1105.316484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1002 -0.8430 3.1204 6.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0722 -134.5940 -134.6897 12.8184 12.3202 -13.2678

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