GENERAL INFO

Title: 000170991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 3
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: -857.558198708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2351 -2.4963 0.0225 4.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6497 -120.5628 -105.1242 3.2559 -0.0202 0.1105

JOB |

Energies

Energy Value Units
SCF Done: -857.558194563 Eh
Zero-point correction 0.307206 Eh
Thermal correction to Energy 0.325182 Eh
Thermal correction to Enthalpy 0.326126 Eh
Thermal correction to Gibbs Free Energy 0.260454 Eh
Sum of electronic and zero-point Energies -857.250988 Eh
Sum of electronic and thermal Energies -857.233013 Eh
Sum of electronic and thermal Enthalpies -857.232069 Eh
Sum of electronic and thermal Free Energies -857.297740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2450 2.4835 0.0088 4.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6786 -120.6111 -105.1235 3.0740 -0.0032 -0.0298

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