GENERAL INFO

Title: 000267865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -952.058435792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4669 -2.0024 0.0012 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5443 -103.3930 -126.6633 -3.4228 0.0036 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -952.058436955 Eh
Zero-point correction 0.268044 Eh
Thermal correction to Energy 0.286390 Eh
Thermal correction to Enthalpy 0.287334 Eh
Thermal correction to Gibbs Free Energy 0.220016 Eh
Sum of electronic and zero-point Energies -951.790393 Eh
Sum of electronic and thermal Energies -951.772047 Eh
Sum of electronic and thermal Enthalpies -951.771103 Eh
Sum of electronic and thermal Free Energies -951.838421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 -2.0001 0.0012 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1171 -103.1356 -126.6633 -3.1046 0.0033 -0.0026

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