GENERAL INFO

Title: 000254399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O2
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: -969.072912118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 -0.7871 0.7671 2.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8969 -124.8883 -120.9479 3.3509 -4.7946 9.0177

JOB |

Energies

Energy Value Units
SCF Done: -969.072922599 Eh
Zero-point correction 0.264445 Eh
Thermal correction to Energy 0.282237 Eh
Thermal correction to Enthalpy 0.283181 Eh
Thermal correction to Gibbs Free Energy 0.217477 Eh
Sum of electronic and zero-point Energies -968.808478 Eh
Sum of electronic and thermal Energies -968.790686 Eh
Sum of electronic and thermal Enthalpies -968.789742 Eh
Sum of electronic and thermal Free Energies -968.855446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6508 -0.4449 -0.8393 2.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4716 -120.9953 -123.8707 -2.6644 -5.6462 -8.5221

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