GENERAL INFO

Title: 000286968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.215645932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0776 1.2374 -0.4660 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5173 -65.3268 -79.8504 -2.5542 -0.7619 -3.6543

JOB |

Energies

Energy Value Units
SCF Done: -572.215619689 Eh
Zero-point correction 0.199718 Eh
Thermal correction to Energy 0.211783 Eh
Thermal correction to Enthalpy 0.212727 Eh
Thermal correction to Gibbs Free Energy 0.160735 Eh
Sum of electronic and zero-point Energies -572.015902 Eh
Sum of electronic and thermal Energies -572.003837 Eh
Sum of electronic and thermal Enthalpies -572.002892 Eh
Sum of electronic and thermal Free Energies -572.054885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9929 -1.5595 0.0023 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8007 -64.5724 -80.6335 -0.4655 -0.0635 0.0028

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