GENERAL INFO

Title: 000278859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174768
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: -968.986570417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6265 -6.2006 -1.1552 6.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5814 -116.3053 -132.5129 -11.4906 -10.2956 -7.3013

JOB |

Energies

Energy Value Units
SCF Done: -968.986531954 Eh
Zero-point correction 0.263239 Eh
Thermal correction to Energy 0.281095 Eh
Thermal correction to Enthalpy 0.282040 Eh
Thermal correction to Gibbs Free Energy 0.215272 Eh
Sum of electronic and zero-point Energies -968.723293 Eh
Sum of electronic and thermal Energies -968.705437 Eh
Sum of electronic and thermal Enthalpies -968.704492 Eh
Sum of electronic and thermal Free Energies -968.771260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0286 6.0759 1.1808 6.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1379 -114.1751 -133.1630 11.2109 9.6861 -7.0997

Report data Creative Commons License
This HTML file Creative Commons License