GENERAL INFO

Title: 000202192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.130212328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5730 0.7406 0.0002 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1778 -108.1950 -95.8031 2.7275 -0.0056 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -727.130203518 Eh
Zero-point correction 0.287285 Eh
Thermal correction to Energy 0.302730 Eh
Thermal correction to Enthalpy 0.303674 Eh
Thermal correction to Gibbs Free Energy 0.244781 Eh
Sum of electronic and zero-point Energies -726.842919 Eh
Sum of electronic and thermal Energies -726.827474 Eh
Sum of electronic and thermal Enthalpies -726.826530 Eh
Sum of electronic and thermal Free Energies -726.885423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5658 -0.7833 -0.0006 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9898 -108.2233 -95.8029 2.3113 -0.0001 0.0038

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