GENERAL INFO

Title: 000294270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190123
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: -969.029581405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6860 1.2462 -0.8608 1.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4232 -124.7885 -129.6873 -4.7440 3.3579 -6.1982

JOB |

Energies

Energy Value Units
SCF Done: -969.029594146 Eh
Zero-point correction 0.262919 Eh
Thermal correction to Energy 0.281030 Eh
Thermal correction to Enthalpy 0.281974 Eh
Thermal correction to Gibbs Free Energy 0.213550 Eh
Sum of electronic and zero-point Energies -968.766675 Eh
Sum of electronic and thermal Energies -968.748564 Eh
Sum of electronic and thermal Enthalpies -968.747620 Eh
Sum of electronic and thermal Free Energies -968.816044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 1.4857 -0.0019 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0573 -120.2085 -133.9020 7.5881 0.0698 0.0133

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