GENERAL INFO

Title: 000028490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 1
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: -598.188467233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2958 -0.8278 0.7085 15.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
5.6656 -72.7218 -81.0827 -1.0826 2.9906 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -598.188470305 Eh
Zero-point correction 0.298756 Eh
Thermal correction to Energy 0.314686 Eh
Thermal correction to Enthalpy 0.315630 Eh
Thermal correction to Gibbs Free Energy 0.253056 Eh
Sum of electronic and zero-point Energies -597.889715 Eh
Sum of electronic and thermal Energies -597.873784 Eh
Sum of electronic and thermal Enthalpies -597.872840 Eh
Sum of electronic and thermal Free Energies -597.935414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3878 0.5559 0.0095 14.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0017 -72.7272 -81.2050 -0.4527 0.0005 -0.0091

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