GENERAL INFO

Title: 000119127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -724.739649002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0750 1.3523 0.8863 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4702 -90.6936 -98.6346 4.2187 -6.9702 3.5370

JOB |

Energies

Energy Value Units
SCF Done: -724.739644783 Eh
Zero-point correction 0.240430 Eh
Thermal correction to Energy 0.255676 Eh
Thermal correction to Enthalpy 0.256621 Eh
Thermal correction to Gibbs Free Energy 0.197337 Eh
Sum of electronic and zero-point Energies -724.499215 Eh
Sum of electronic and thermal Energies -724.483968 Eh
Sum of electronic and thermal Enthalpies -724.483024 Eh
Sum of electronic and thermal Free Energies -724.542307 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1494 1.5099 0.1326 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8204 -89.5514 -100.1792 0.4038 -7.9999 -1.4555

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