GENERAL INFO

Title: 000131529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 4
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: -987.961439721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4479 -0.4244 0.6216 1.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0948 -130.2255 -118.8930 -4.5162 2.5530 1.5949

JOB |

Energies

Energy Value Units
SCF Done: -987.961404415 Eh
Zero-point correction 0.242528 Eh
Thermal correction to Energy 0.260707 Eh
Thermal correction to Enthalpy 0.261651 Eh
Thermal correction to Gibbs Free Energy 0.194963 Eh
Sum of electronic and zero-point Energies -987.718877 Eh
Sum of electronic and thermal Energies -987.700698 Eh
Sum of electronic and thermal Enthalpies -987.699754 Eh
Sum of electronic and thermal Free Energies -987.766441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4574 0.4352 0.5916 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8766 -130.4166 -118.7799 -4.5037 -2.2868 -1.0146

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