GENERAL INFO

Title: 000252264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.003015684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6386 -0.7796 0.0764 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4797 -117.7066 -121.9691 -16.4110 -0.0449 0.8301

JOB |

Energies

Energy Value Units
SCF Done: -914.003015383 Eh
Zero-point correction 0.261789 Eh
Thermal correction to Energy 0.279802 Eh
Thermal correction to Enthalpy 0.280746 Eh
Thermal correction to Gibbs Free Energy 0.211701 Eh
Sum of electronic and zero-point Energies -913.741226 Eh
Sum of electronic and thermal Energies -913.723213 Eh
Sum of electronic and thermal Enthalpies -913.722269 Eh
Sum of electronic and thermal Free Energies -913.791314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6441 0.7663 -0.0931 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5809 -117.9282 -121.9833 15.9241 -0.4366 0.6841

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