GENERAL INFO

Title: 000046964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.447878209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2158 -3.8065 0.0175 15.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0916 -86.9270 -80.4938 8.2332 0.3248 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -727.447888270 Eh
Zero-point correction 0.297758 Eh
Thermal correction to Energy 0.314292 Eh
Thermal correction to Enthalpy 0.315236 Eh
Thermal correction to Gibbs Free Energy 0.251989 Eh
Sum of electronic and zero-point Energies -727.150130 Eh
Sum of electronic and thermal Energies -727.133597 Eh
Sum of electronic and thermal Enthalpies -727.132652 Eh
Sum of electronic and thermal Free Energies -727.195900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1225 3.6010 0.2622 15.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5622 -87.2975 -80.5448 8.7946 0.6297 -0.5868

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