GENERAL INFO

Title: 000265994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166167
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: -572.231203380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2505 -0.8232 0.1191 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6099 -72.4178 -80.1602 -3.0004 0.2300 -0.5501

JOB |

Energies

Energy Value Units
SCF Done: -572.231230050 Eh
Zero-point correction 0.202798 Eh
Thermal correction to Energy 0.214894 Eh
Thermal correction to Enthalpy 0.215838 Eh
Thermal correction to Gibbs Free Energy 0.162833 Eh
Sum of electronic and zero-point Energies -572.028433 Eh
Sum of electronic and thermal Energies -572.016336 Eh
Sum of electronic and thermal Enthalpies -572.015392 Eh
Sum of electronic and thermal Free Energies -572.068397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2533 0.8255 0.0554 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7613 -72.3401 -80.2054 -3.0847 -0.2187 -0.0164

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