GENERAL INFO

Title: 000000914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1290
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: -724.703622201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3908 -1.3494 0.9796 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7064 -84.3335 -95.6040 8.9617 0.4762 -1.8642

JOB |

Energies

Energy Value Units
SCF Done: -724.703608488 Eh
Zero-point correction 0.240971 Eh
Thermal correction to Energy 0.256045 Eh
Thermal correction to Enthalpy 0.256989 Eh
Thermal correction to Gibbs Free Energy 0.196924 Eh
Sum of electronic and zero-point Energies -724.462638 Eh
Sum of electronic and thermal Energies -724.447564 Eh
Sum of electronic and thermal Enthalpies -724.446619 Eh
Sum of electronic and thermal Free Energies -724.506685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 -1.2730 1.0916 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0742 -85.4596 -95.2439 9.0647 -0.6882 -2.8451

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