GENERAL INFO

Title: 000222565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132553
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: -874.702723613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 -1.2957 -0.8750 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8702 -111.5864 -116.8453 -7.1933 -21.7966 0.8165

JOB |

Energies

Energy Value Units
SCF Done: -874.702672986 Eh
Zero-point correction 0.232855 Eh
Thermal correction to Energy 0.249606 Eh
Thermal correction to Enthalpy 0.250550 Eh
Thermal correction to Gibbs Free Energy 0.184681 Eh
Sum of electronic and zero-point Energies -874.469818 Eh
Sum of electronic and thermal Energies -874.453067 Eh
Sum of electronic and thermal Enthalpies -874.452123 Eh
Sum of electronic and thermal Free Energies -874.517992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1280 1.0478 1.3407 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3425 -114.7089 -113.2235 -23.2278 -2.2758 -0.9116

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