GENERAL INFO

Title: 000296164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.705578562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 -1.7057 -1.4669 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5844 -118.2645 -126.0981 -2.4462 -15.2806 5.6141

JOB |

Energies

Energy Value Units
SCF Done: -912.705545954 Eh
Zero-point correction 0.236054 Eh
Thermal correction to Energy 0.253793 Eh
Thermal correction to Enthalpy 0.254737 Eh
Thermal correction to Gibbs Free Energy 0.187751 Eh
Sum of electronic and zero-point Energies -912.469492 Eh
Sum of electronic and thermal Energies -912.451753 Eh
Sum of electronic and thermal Enthalpies -912.450809 Eh
Sum of electronic and thermal Free Energies -912.517795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5927 -1.1169 -1.7740 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7470 -126.4053 -118.3924 17.4923 -0.3221 0.8396

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