GENERAL INFO

Title: 000287324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184923
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: -573.415115322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3801 -2.4286 0.7497 2.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5803 -79.3466 -75.6836 -2.4997 1.1264 2.8393

JOB |

Energies

Energy Value Units
SCF Done: -573.415103735 Eh
Zero-point correction 0.224868 Eh
Thermal correction to Energy 0.238153 Eh
Thermal correction to Enthalpy 0.239097 Eh
Thermal correction to Gibbs Free Energy 0.182415 Eh
Sum of electronic and zero-point Energies -573.190236 Eh
Sum of electronic and thermal Energies -573.176951 Eh
Sum of electronic and thermal Enthalpies -573.176007 Eh
Sum of electronic and thermal Free Energies -573.232689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2409 -1.6702 -1.9382 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1904 -75.9132 -79.8422 0.8968 1.4365 -3.2186

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