GENERAL INFO

Title: 000262174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.650060537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5668 2.6250 0.0293 10.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1916 -104.3122 -108.7002 13.1102 0.1553 0.0683

JOB |

Energies

Energy Value Units
SCF Done: -874.650066275 Eh
Zero-point correction 0.231410 Eh
Thermal correction to Energy 0.247291 Eh
Thermal correction to Enthalpy 0.248235 Eh
Thermal correction to Gibbs Free Energy 0.186381 Eh
Sum of electronic and zero-point Energies -874.418656 Eh
Sum of electronic and thermal Energies -874.402775 Eh
Sum of electronic and thermal Enthalpies -874.401831 Eh
Sum of electronic and thermal Free Energies -874.463685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6303 -0.0694 2.3555 10.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9148 -108.6972 -105.0960 -0.4114 13.5820 -0.1255

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