GENERAL INFO

Title: 000220391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O6
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: -1387.21598828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -4.3478 3.5060 5.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0811 -199.8827 -161.6826 0.5914 -0.5954 -20.9446

JOB |

Energies

Energy Value Units
SCF Done: -1387.21593719 Eh
Zero-point correction 0.359083 Eh
Thermal correction to Energy 0.387175 Eh
Thermal correction to Enthalpy 0.388119 Eh
Thermal correction to Gibbs Free Energy 0.292605 Eh
Sum of electronic and zero-point Energies -1386.856854 Eh
Sum of electronic and thermal Energies -1386.828763 Eh
Sum of electronic and thermal Enthalpies -1386.827819 Eh
Sum of electronic and thermal Free Energies -1386.923332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.5500 -3.2390 5.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0893 -197.1158 -164.6100 -0.0217 0.0014 -22.9275

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