GENERAL INFO

Title: 000231677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139861
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: -572.206187616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 -3.1205 0.5967 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1753 -80.8570 -64.3330 15.4729 -3.0395 3.9611

JOB |

Energies

Energy Value Units
SCF Done: -572.206161129 Eh
Zero-point correction 0.202268 Eh
Thermal correction to Energy 0.214177 Eh
Thermal correction to Enthalpy 0.215121 Eh
Thermal correction to Gibbs Free Energy 0.161806 Eh
Sum of electronic and zero-point Energies -572.003893 Eh
Sum of electronic and thermal Energies -571.991985 Eh
Sum of electronic and thermal Enthalpies -571.991040 Eh
Sum of electronic and thermal Free Energies -572.044355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 2.2111 -2.5010 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8606 -71.4181 -75.0941 -9.5535 12.2484 9.6380

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