GENERAL INFO

Title: 000190911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -890.561302501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 4.7448 0.0001 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9348 -120.0629 -118.1525 -8.9234 0.0004 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -890.561298690 Eh
Zero-point correction 0.208464 Eh
Thermal correction to Energy 0.222844 Eh
Thermal correction to Enthalpy 0.223789 Eh
Thermal correction to Gibbs Free Energy 0.166186 Eh
Sum of electronic and zero-point Energies -890.352835 Eh
Sum of electronic and thermal Energies -890.338454 Eh
Sum of electronic and thermal Enthalpies -890.337510 Eh
Sum of electronic and thermal Free Energies -890.395113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5211 -4.7573 -0.0001 4.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1295 -119.7569 -118.1524 9.1804 -0.0004 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License