GENERAL INFO

Title: 000040084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3 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: -1197.73835139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0099 8.1949 -0.6989 8.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5119 -153.6682 -153.9015 26.0395 -5.3705 -2.1933

JOB |

Energies

Energy Value Units
SCF Done: -1197.73844402 Eh
Zero-point correction 0.328873 Eh
Thermal correction to Energy 0.350397 Eh
Thermal correction to Enthalpy 0.351341 Eh
Thermal correction to Gibbs Free Energy 0.276768 Eh
Sum of electronic and zero-point Energies -1197.409571 Eh
Sum of electronic and thermal Energies -1197.388047 Eh
Sum of electronic and thermal Enthalpies -1197.387103 Eh
Sum of electronic and thermal Free Energies -1197.461676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 8.2386 0.8060 8.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1788 -153.7747 -154.7484 27.1048 -0.4451 -2.6151

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