GENERAL INFO

Title: 000169703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102730
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: -987.997303834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3921 -1.1009 -3.0556 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8113 -126.5114 -122.1026 17.1163 -14.7208 7.8590

JOB |

Energies

Energy Value Units
SCF Done: -987.997271115 Eh
Zero-point correction 0.243930 Eh
Thermal correction to Energy 0.261772 Eh
Thermal correction to Enthalpy 0.262716 Eh
Thermal correction to Gibbs Free Energy 0.196887 Eh
Sum of electronic and zero-point Energies -987.753341 Eh
Sum of electronic and thermal Energies -987.735499 Eh
Sum of electronic and thermal Enthalpies -987.734555 Eh
Sum of electronic and thermal Free Energies -987.800384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5425 -0.9393 -2.9868 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0173 -125.9198 -122.8491 18.0578 -13.2870 8.0452

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