GENERAL INFO

Title: 000212821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.475166566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0712 -0.7053 4.3244 4.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8921 -72.7834 -79.8500 -2.0400 15.1664 3.0073

JOB |

Energies

Energy Value Units
SCF Done: -573.475185166 Eh
Zero-point correction 0.224078 Eh
Thermal correction to Energy 0.237933 Eh
Thermal correction to Enthalpy 0.238877 Eh
Thermal correction to Gibbs Free Energy 0.181867 Eh
Sum of electronic and zero-point Energies -573.251107 Eh
Sum of electronic and thermal Energies -573.237252 Eh
Sum of electronic and thermal Enthalpies -573.236308 Eh
Sum of electronic and thermal Free Energies -573.293319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3091 0.1294 4.3148 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3633 -71.9314 -78.7631 0.6965 15.3433 1.5397

Report data Creative Commons License
This HTML file Creative Commons License