GENERAL INFO

Title: 000135813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.932978729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9557 -2.6733 0.5109 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3756 -94.8432 -97.3507 0.3415 7.0847 -8.8149

JOB |

Energies

Energy Value Units
SCF Done: -725.932948796 Eh
Zero-point correction 0.262705 Eh
Thermal correction to Energy 0.279025 Eh
Thermal correction to Enthalpy 0.279970 Eh
Thermal correction to Gibbs Free Energy 0.216184 Eh
Sum of electronic and zero-point Energies -725.670244 Eh
Sum of electronic and thermal Energies -725.653923 Eh
Sum of electronic and thermal Enthalpies -725.652979 Eh
Sum of electronic and thermal Free Energies -725.716765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2655 2.7481 1.4422 3.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7607 -99.7991 -90.5697 0.2343 -5.5271 9.6749

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