GENERAL INFO

Title: 000236213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.796582511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 5.2150 1.8403 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4382 -97.8723 -101.2454 -5.7385 3.9617 -5.9160

JOB |

Energies

Energy Value Units
SCF Done: -762.796465471 Eh
Zero-point correction 0.246996 Eh
Thermal correction to Energy 0.261710 Eh
Thermal correction to Enthalpy 0.262654 Eh
Thermal correction to Gibbs Free Energy 0.203854 Eh
Sum of electronic and zero-point Energies -762.549470 Eh
Sum of electronic and thermal Energies -762.534755 Eh
Sum of electronic and thermal Enthalpies -762.533811 Eh
Sum of electronic and thermal Free Energies -762.592612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6841 -5.2126 -0.8526 5.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6302 -102.2034 -95.2858 -0.8245 -4.5721 4.8920

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