GENERAL INFO

Title: 000108429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -929.679703580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7849 -7.2155 -2.4535 7.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1737 -122.2926 -122.9802 -7.8018 7.5953 0.5865

JOB |

Energies

Energy Value Units
SCF Done: -929.679732864 Eh
Zero-point correction 0.233511 Eh
Thermal correction to Energy 0.250164 Eh
Thermal correction to Enthalpy 0.251109 Eh
Thermal correction to Gibbs Free Energy 0.186586 Eh
Sum of electronic and zero-point Energies -929.446222 Eh
Sum of electronic and thermal Energies -929.429568 Eh
Sum of electronic and thermal Enthalpies -929.428624 Eh
Sum of electronic and thermal Free Energies -929.493147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1513 7.5070 -0.5366 7.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7684 -122.1164 -124.3660 -8.1754 -10.8799 -1.1738

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