GENERAL INFO

Title: 000258341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O2
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: -1046.26900245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7153 3.4458 -0.5510 10.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9269 -118.4652 -138.6432 3.6042 -0.3089 2.5827

JOB |

Energies

Energy Value Units
SCF Done: -1046.26899280 Eh
Zero-point correction 0.296712 Eh
Thermal correction to Energy 0.316461 Eh
Thermal correction to Enthalpy 0.317405 Eh
Thermal correction to Gibbs Free Energy 0.245605 Eh
Sum of electronic and zero-point Energies -1045.972281 Eh
Sum of electronic and thermal Energies -1045.952532 Eh
Sum of electronic and thermal Enthalpies -1045.951588 Eh
Sum of electronic and thermal Free Energies -1046.023388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7525 3.3741 0.2700 10.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3681 -118.3199 -138.7945 -3.0150 1.7183 -1.8574

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