GENERAL INFO

Title: 000046585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31030
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: -727.457021557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7676 -0.9284 2.0321 9.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8327 -87.8170 -85.6405 3.2714 -5.6020 -2.0192

JOB |

Energies

Energy Value Units
SCF Done: -727.457064016 Eh
Zero-point correction 0.297633 Eh
Thermal correction to Energy 0.314897 Eh
Thermal correction to Enthalpy 0.315841 Eh
Thermal correction to Gibbs Free Energy 0.251877 Eh
Sum of electronic and zero-point Energies -727.159431 Eh
Sum of electronic and thermal Energies -727.142167 Eh
Sum of electronic and thermal Enthalpies -727.141223 Eh
Sum of electronic and thermal Free Energies -727.205187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8474 1.9520 -0.4179 9.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.8996 -83.6524 -88.6541 9.6544 5.7837 0.8330

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