GENERAL INFO

Title: 000298382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3
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: -1066.29000636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6457 -2.0831 -2.2539 4.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6431 -153.1868 -133.7465 -2.1486 -3.4560 -13.2576

JOB |

Energies

Energy Value Units
SCF Done: -1066.28999627 Eh
Zero-point correction 0.288208 Eh
Thermal correction to Energy 0.307087 Eh
Thermal correction to Enthalpy 0.308032 Eh
Thermal correction to Gibbs Free Energy 0.240132 Eh
Sum of electronic and zero-point Energies -1066.001789 Eh
Sum of electronic and thermal Energies -1065.982909 Eh
Sum of electronic and thermal Enthalpies -1065.981965 Eh
Sum of electronic and thermal Free Energies -1066.049865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6047 -2.3360 -2.0631 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0794 -156.1295 -130.6727 -2.9313 -3.7389 -10.4665

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