GENERAL INFO

Title: 000257832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -988.999460992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 -6.2358 0.5531 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9407 -123.6790 -117.7038 -5.5780 -7.4551 -1.7110

JOB |

Energies

Energy Value Units
SCF Done: -988.999453288 Eh
Zero-point correction 0.264741 Eh
Thermal correction to Energy 0.283245 Eh
Thermal correction to Enthalpy 0.284189 Eh
Thermal correction to Gibbs Free Energy 0.212792 Eh
Sum of electronic and zero-point Energies -988.734712 Eh
Sum of electronic and thermal Energies -988.716208 Eh
Sum of electronic and thermal Enthalpies -988.715264 Eh
Sum of electronic and thermal Free Energies -988.786661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2173 6.2359 0.6441 6.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3002 -122.4601 -118.2597 3.8453 6.4066 -2.8288

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