GENERAL INFO

Title: 000242249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O4
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: -1064.03169332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4356 -1.0384 -0.1929 7.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1743 -136.9126 -136.9844 -2.8051 26.0985 -3.6821

JOB |

Energies

Energy Value Units
SCF Done: -1064.03165863 Eh
Zero-point correction 0.255836 Eh
Thermal correction to Energy 0.274477 Eh
Thermal correction to Enthalpy 0.275421 Eh
Thermal correction to Gibbs Free Energy 0.207285 Eh
Sum of electronic and zero-point Energies -1063.775823 Eh
Sum of electronic and thermal Energies -1063.757182 Eh
Sum of electronic and thermal Enthalpies -1063.756237 Eh
Sum of electronic and thermal Free Energies -1063.824373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4775 -0.6954 0.0172 7.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9648 -130.7605 -137.4761 26.3533 -0.0223 -0.0062

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