GENERAL INFO

Title: 000242313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146129
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: -968.967520153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8848 -3.3281 0.0918 9.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0080 -108.3465 -133.9736 11.2518 -1.0256 1.3943

JOB |

Energies

Energy Value Units
SCF Done: -968.967542167 Eh
Zero-point correction 0.263208 Eh
Thermal correction to Energy 0.280887 Eh
Thermal correction to Enthalpy 0.281831 Eh
Thermal correction to Gibbs Free Energy 0.215430 Eh
Sum of electronic and zero-point Energies -968.704334 Eh
Sum of electronic and thermal Energies -968.686655 Eh
Sum of electronic and thermal Enthalpies -968.685711 Eh
Sum of electronic and thermal Free Energies -968.752112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9424 -3.1713 -0.0159 9.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1283 -107.9229 -133.9976 -9.6614 -0.1182 0.0158

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