GENERAL INFO

Title: 000100812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 2
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: -969.045928399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0966 -4.9255 1.7964 5.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6830 -128.5898 -131.7607 16.7367 1.8009 0.7337

JOB |

Energies

Energy Value Units
SCF Done: -969.045929906 Eh
Zero-point correction 0.264356 Eh
Thermal correction to Energy 0.281848 Eh
Thermal correction to Enthalpy 0.282792 Eh
Thermal correction to Gibbs Free Energy 0.218414 Eh
Sum of electronic and zero-point Energies -968.781574 Eh
Sum of electronic and thermal Energies -968.764082 Eh
Sum of electronic and thermal Enthalpies -968.763137 Eh
Sum of electronic and thermal Free Energies -968.827516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0392 -5.0259 1.5700 5.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9867 -128.9532 -131.5219 17.0646 2.6900 0.7704

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