GENERAL INFO

Title: 000057649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 1
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: -969.971646456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9670 0.6124 -0.3528 6.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5406 -118.3164 -137.9163 -17.6416 -2.2435 -2.4866

JOB |

Energies

Energy Value Units
SCF Done: -969.971661004 Eh
Zero-point correction 0.267213 Eh
Thermal correction to Energy 0.287436 Eh
Thermal correction to Enthalpy 0.288381 Eh
Thermal correction to Gibbs Free Energy 0.214950 Eh
Sum of electronic and zero-point Energies -969.704448 Eh
Sum of electronic and thermal Energies -969.684225 Eh
Sum of electronic and thermal Enthalpies -969.683280 Eh
Sum of electronic and thermal Free Energies -969.756711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9619 0.6904 0.2859 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7745 -129.4662 -137.2200 31.0858 -2.0163 -3.6288

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