GENERAL INFO

Title: 000117877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 O 3
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: -1082.33794996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9511 -2.9905 3.2285 7.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7370 -121.3423 -138.9629 16.3058 -6.0766 2.9832

JOB |

Energies

Energy Value Units
SCF Done: -1082.33796043 Eh
Zero-point correction 0.276206 Eh
Thermal correction to Energy 0.295189 Eh
Thermal correction to Enthalpy 0.296133 Eh
Thermal correction to Gibbs Free Energy 0.227530 Eh
Sum of electronic and zero-point Energies -1082.061754 Eh
Sum of electronic and thermal Energies -1082.042771 Eh
Sum of electronic and thermal Enthalpies -1082.041827 Eh
Sum of electronic and thermal Free Energies -1082.110431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9713 -2.8282 3.3353 7.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0844 -121.1275 -138.9656 15.8603 -6.5031 1.8332

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