GENERAL INFO

Title: 000156372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -971.653103710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7742 5.1813 0.5647 5.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9191 -101.0925 -132.3312 -13.3620 1.6346 3.8868

JOB |

Energies

Energy Value Units
SCF Done: -971.653112825 Eh
Zero-point correction 0.310792 Eh
Thermal correction to Energy 0.328200 Eh
Thermal correction to Enthalpy 0.329144 Eh
Thermal correction to Gibbs Free Energy 0.266035 Eh
Sum of electronic and zero-point Energies -971.342321 Eh
Sum of electronic and thermal Energies -971.324913 Eh
Sum of electronic and thermal Enthalpies -971.323969 Eh
Sum of electronic and thermal Free Energies -971.387078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7886 -5.1712 0.5285 5.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7896 -101.0837 -132.4942 -13.1246 -1.7160 -3.2838

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