GENERAL INFO

Title: 000267440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165170
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: -1065.04113967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3026 -0.0420 0.5555 7.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4116 -118.0233 -142.7414 0.1176 -1.2026 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -1065.04112139 Eh
Zero-point correction 0.264040 Eh
Thermal correction to Energy 0.282342 Eh
Thermal correction to Enthalpy 0.283286 Eh
Thermal correction to Gibbs Free Energy 0.216365 Eh
Sum of electronic and zero-point Energies -1064.777081 Eh
Sum of electronic and thermal Energies -1064.758779 Eh
Sum of electronic and thermal Enthalpies -1064.757835 Eh
Sum of electronic and thermal Free Energies -1064.824757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3242 0.0027 0.0069 7.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0653 -118.0217 -142.5397 0.0151 -0.0228 -0.0028

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