GENERAL INFO

Title: 000034271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3
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: -874.708426036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0001 4.0638 -0.9280 9.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6456 -103.6117 -112.7622 18.2092 -4.4125 0.1160

JOB |

Energies

Energy Value Units
SCF Done: -874.708424734 Eh
Zero-point correction 0.232954 Eh
Thermal correction to Energy 0.248761 Eh
Thermal correction to Enthalpy 0.249705 Eh
Thermal correction to Gibbs Free Energy 0.188017 Eh
Sum of electronic and zero-point Energies -874.475471 Eh
Sum of electronic and thermal Energies -874.459664 Eh
Sum of electronic and thermal Enthalpies -874.458720 Eh
Sum of electronic and thermal Free Energies -874.520408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0046 4.0462 0.9653 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4650 -103.6166 -112.7621 -18.0248 -4.5183 -0.0329

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