GENERAL INFO

Title: 000222853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.485321943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6967 3.7971 2.9744 6.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1336 -89.2191 -85.5279 7.8170 1.7058 -0.9862

JOB |

Energies

Energy Value Units
SCF Done: -648.485342392 Eh
Zero-point correction 0.227910 Eh
Thermal correction to Energy 0.241637 Eh
Thermal correction to Enthalpy 0.242581 Eh
Thermal correction to Gibbs Free Energy 0.187695 Eh
Sum of electronic and zero-point Energies -648.257433 Eh
Sum of electronic and thermal Energies -648.243706 Eh
Sum of electronic and thermal Enthalpies -648.242762 Eh
Sum of electronic and thermal Free Energies -648.297647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8447 3.5077 1.0752 6.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0835 -82.6753 -87.5950 -9.5615 -2.6895 -3.3461

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