GENERAL INFO

Title: 000034080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21453
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: -598.203386694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4059 1.4036 1.2711 15.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5907 -71.3634 -80.3511 11.1384 -3.2795 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -598.203360771 Eh
Zero-point correction 0.299676 Eh
Thermal correction to Energy 0.315096 Eh
Thermal correction to Enthalpy 0.316040 Eh
Thermal correction to Gibbs Free Energy 0.255695 Eh
Sum of electronic and zero-point Energies -597.903685 Eh
Sum of electronic and thermal Energies -597.888265 Eh
Sum of electronic and thermal Enthalpies -597.887321 Eh
Sum of electronic and thermal Free Energies -597.947666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4239 -1.1952 1.3780 14.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3081 -73.0977 -79.0528 10.8338 -1.2854 -3.4781

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