GENERAL INFO

Title: 000196410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2
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: -800.733014044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 0.3176 0.2069 0.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6434 -107.5919 -100.3163 14.2082 -14.2382 7.6475

JOB |

Energies

Energy Value Units
SCF Done: -800.732961850 Eh
Zero-point correction 0.250121 Eh
Thermal correction to Energy 0.266158 Eh
Thermal correction to Enthalpy 0.267102 Eh
Thermal correction to Gibbs Free Energy 0.206016 Eh
Sum of electronic and zero-point Energies -800.482841 Eh
Sum of electronic and thermal Energies -800.466804 Eh
Sum of electronic and thermal Enthalpies -800.465860 Eh
Sum of electronic and thermal Free Energies -800.526946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4402 -0.3177 0.1837 0.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1911 -105.0814 -101.2929 11.9588 15.2597 -7.3601

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