GENERAL INFO

Title: 000036705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 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: -538.715353811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9022 1.9170 1.2376 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8121 -72.3318 -82.0347 5.9745 2.3095 -1.4251

JOB |

Energies

Energy Value Units
SCF Done: -538.715363584 Eh
Zero-point correction 0.275003 Eh
Thermal correction to Energy 0.286879 Eh
Thermal correction to Enthalpy 0.287824 Eh
Thermal correction to Gibbs Free Energy 0.237875 Eh
Sum of electronic and zero-point Energies -538.440360 Eh
Sum of electronic and thermal Energies -538.428484 Eh
Sum of electronic and thermal Enthalpies -538.427540 Eh
Sum of electronic and thermal Free Energies -538.477489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 2.0387 1.2221 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3619 -73.2928 -81.9777 7.1388 2.2830 -1.5451

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