GENERAL INFO

Title: 000162871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1
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: -648.388621149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -2.9348 -0.5652 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1349 -81.5502 -91.4039 13.0787 1.3315 -1.2605

JOB |

Energies

Energy Value Units
SCF Done: -648.388614950 Eh
Zero-point correction 0.217142 Eh
Thermal correction to Energy 0.229289 Eh
Thermal correction to Enthalpy 0.230233 Eh
Thermal correction to Gibbs Free Energy 0.179145 Eh
Sum of electronic and zero-point Energies -648.171473 Eh
Sum of electronic and thermal Energies -648.159326 Eh
Sum of electronic and thermal Enthalpies -648.158382 Eh
Sum of electronic and thermal Free Energies -648.209470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 2.9319 0.5765 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7363 -82.1096 -91.4347 -12.6619 -1.2512 -1.3324

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