GENERAL INFO

Title: 000291958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4
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: -894.553554836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9213 4.3182 -2.2847 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2448 -117.0783 -100.0705 5.6269 -1.0859 3.5786

JOB |

Energies

Energy Value Units
SCF Done: -894.553539463 Eh
Zero-point correction 0.219581 Eh
Thermal correction to Energy 0.236195 Eh
Thermal correction to Enthalpy 0.237140 Eh
Thermal correction to Gibbs Free Energy 0.174071 Eh
Sum of electronic and zero-point Energies -894.333958 Eh
Sum of electronic and thermal Energies -894.317344 Eh
Sum of electronic and thermal Enthalpies -894.316400 Eh
Sum of electronic and thermal Free Energies -894.379469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0196 -4.2246 -2.4141 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9363 -116.4866 -100.0693 6.9240 0.9060 -4.0675

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