GENERAL INFO

Title: 000213668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.136250599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 0.5210 -2.1989 4.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3471 -119.7389 -127.1164 -5.2757 4.1763 3.9091

JOB |

Energies

Energy Value Units
SCF Done: -917.136263846 Eh
Zero-point correction 0.300200 Eh
Thermal correction to Energy 0.318421 Eh
Thermal correction to Enthalpy 0.319365 Eh
Thermal correction to Gibbs Free Energy 0.249784 Eh
Sum of electronic and zero-point Energies -916.836064 Eh
Sum of electronic and thermal Energies -916.817843 Eh
Sum of electronic and thermal Enthalpies -916.816898 Eh
Sum of electronic and thermal Free Energies -916.886480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 0.0632 -2.4493 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4906 -117.6306 -128.1445 -2.0354 5.1257 0.2335

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