GENERAL INFO

Title: 000292507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181067
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: -572.266874093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4231 4.4785 -0.0130 5.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6980 -74.4151 -80.2644 -11.2360 0.0127 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -572.266861775 Eh
Zero-point correction 0.202813 Eh
Thermal correction to Energy 0.214249 Eh
Thermal correction to Enthalpy 0.215193 Eh
Thermal correction to Gibbs Free Energy 0.165825 Eh
Sum of electronic and zero-point Energies -572.064049 Eh
Sum of electronic and thermal Energies -572.052613 Eh
Sum of electronic and thermal Enthalpies -572.051669 Eh
Sum of electronic and thermal Free Energies -572.101037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 4.5428 0.0073 5.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9064 -75.2212 -80.2644 10.5991 0.0159 -0.0311

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