GENERAL INFO

Title: 000272632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171083
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: -572.235309046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4608 3.2145 -0.0639 4.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0038 -72.8449 -79.9130 6.2817 3.6413 -0.1724

JOB |

Energies

Energy Value Units
SCF Done: -572.235312482 Eh
Zero-point correction 0.202988 Eh
Thermal correction to Energy 0.215209 Eh
Thermal correction to Enthalpy 0.216153 Eh
Thermal correction to Gibbs Free Energy 0.163506 Eh
Sum of electronic and zero-point Energies -572.032325 Eh
Sum of electronic and thermal Energies -572.020104 Eh
Sum of electronic and thermal Enthalpies -572.019160 Eh
Sum of electronic and thermal Free Energies -572.071806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4916 3.1810 0.0602 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5378 -73.1512 -80.1207 -5.4311 2.8483 0.2291

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