GENERAL INFO

Title: 000210212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 2
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: -970.177188374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4036 -4.4807 0.9683 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9058 -137.4182 -121.3135 5.8401 18.5552 6.0146

JOB |

Energies

Energy Value Units
SCF Done: -970.177211354 Eh
Zero-point correction 0.283183 Eh
Thermal correction to Energy 0.302255 Eh
Thermal correction to Enthalpy 0.303199 Eh
Thermal correction to Gibbs Free Energy 0.234729 Eh
Sum of electronic and zero-point Energies -969.894028 Eh
Sum of electronic and thermal Energies -969.874957 Eh
Sum of electronic and thermal Enthalpies -969.874013 Eh
Sum of electronic and thermal Free Energies -969.942482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5283 -4.4973 0.6516 4.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0727 -139.4753 -126.9407 6.7343 12.5257 4.6912

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