GENERAL INFO

Title: 000288580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O3
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: -1065.08650581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 -2.0790 1.1391 2.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3226 -144.8280 -134.2687 11.1159 -3.8061 -2.7044

JOB |

Energies

Energy Value Units
SCF Done: -1065.08649668 Eh
Zero-point correction 0.265867 Eh
Thermal correction to Energy 0.283849 Eh
Thermal correction to Enthalpy 0.284793 Eh
Thermal correction to Gibbs Free Energy 0.218632 Eh
Sum of electronic and zero-point Energies -1064.820630 Eh
Sum of electronic and thermal Energies -1064.802648 Eh
Sum of electronic and thermal Enthalpies -1064.801703 Eh
Sum of electronic and thermal Free Energies -1064.867865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2569 -2.0474 -1.2028 2.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9459 -145.6046 -134.0277 -9.8530 -4.4797 2.3071

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