GENERAL INFO

Title: 000212818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125167
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: -573.464486244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 0.6661 4.2617 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4049 -69.8054 -79.8027 2.5121 -19.4104 -1.9003

JOB |

Energies

Energy Value Units
SCF Done: -573.464488512 Eh
Zero-point correction 0.225523 Eh
Thermal correction to Energy 0.238817 Eh
Thermal correction to Enthalpy 0.239762 Eh
Thermal correction to Gibbs Free Energy 0.182728 Eh
Sum of electronic and zero-point Energies -573.238966 Eh
Sum of electronic and thermal Energies -573.225671 Eh
Sum of electronic and thermal Enthalpies -573.224727 Eh
Sum of electronic and thermal Free Energies -573.281761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 -0.8111 -4.2338 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5932 -70.0280 -80.6857 -2.0947 18.7284 -1.9576

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