GENERAL INFO

Title: 000189219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 N 3 O 1
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: -929.591704026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0787 2.0371 0.0000 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0258 -131.1950 -128.2146 12.8232 0.0012 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -929.591705067 Eh
Zero-point correction 0.222772 Eh
Thermal correction to Energy 0.237498 Eh
Thermal correction to Enthalpy 0.238442 Eh
Thermal correction to Gibbs Free Energy 0.180729 Eh
Sum of electronic and zero-point Energies -929.368933 Eh
Sum of electronic and thermal Energies -929.354207 Eh
Sum of electronic and thermal Enthalpies -929.353263 Eh
Sum of electronic and thermal Free Energies -929.410976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1068 1.9940 0.0000 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6610 -131.4939 -128.2145 -12.2608 0.0020 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License