GENERAL INFO

Title: 000028646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 3
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: -1045.33313056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -1.6172 -0.2232 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3996 -160.6100 -124.1884 27.0784 12.1848 -9.2302

JOB |

Energies

Energy Value Units
SCF Done: -1045.33318948 Eh
Zero-point correction 0.292670 Eh
Thermal correction to Energy 0.310743 Eh
Thermal correction to Enthalpy 0.311687 Eh
Thermal correction to Gibbs Free Energy 0.246258 Eh
Sum of electronic and zero-point Energies -1045.040519 Eh
Sum of electronic and thermal Energies -1045.022447 Eh
Sum of electronic and thermal Enthalpies -1045.021502 Eh
Sum of electronic and thermal Free Energies -1045.086931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7950 1.5816 -0.2057 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0355 -158.0816 -124.0959 28.4416 -12.2717 8.2381

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