GENERAL INFO

Title: 000169138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 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: -1026.97040466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5766 -5.0772 0.0038 8.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7844 -113.5866 -135.6827 -11.0326 0.0024 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1026.97039503 Eh
Zero-point correction 0.258321 Eh
Thermal correction to Energy 0.275601 Eh
Thermal correction to Enthalpy 0.276545 Eh
Thermal correction to Gibbs Free Energy 0.211275 Eh
Sum of electronic and zero-point Energies -1026.712074 Eh
Sum of electronic and thermal Energies -1026.694794 Eh
Sum of electronic and thermal Enthalpies -1026.693850 Eh
Sum of electronic and thermal Free Energies -1026.759120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6498 4.9809 0.0038 8.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1711 -113.9527 -135.6827 -11.4971 -0.0032 -0.0044

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