GENERAL INFO

Title: 000258564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160915
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: -572.268921932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 2.7847 0.0249 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0878 -72.6420 -80.3088 -13.0609 0.0081 -0.0639

JOB |

Energies

Energy Value Units
SCF Done: -572.268942469 Eh
Zero-point correction 0.203030 Eh
Thermal correction to Energy 0.214353 Eh
Thermal correction to Enthalpy 0.215298 Eh
Thermal correction to Gibbs Free Energy 0.166169 Eh
Sum of electronic and zero-point Energies -572.065913 Eh
Sum of electronic and thermal Energies -572.054589 Eh
Sum of electronic and thermal Enthalpies -572.053645 Eh
Sum of electronic and thermal Free Energies -572.102773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2767 2.8071 0.0234 2.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5145 -74.0762 -80.3088 -11.9754 0.0169 -0.0641

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