GENERAL INFO

Title: 000140239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -537.467717603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5657 -1.1275 0.7563 2.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3874 -74.7234 -79.7555 7.2710 -0.2858 0.4929

JOB |

Energies

Energy Value Units
SCF Done: -537.467697780 Eh
Zero-point correction 0.242712 Eh
Thermal correction to Energy 0.258273 Eh
Thermal correction to Enthalpy 0.259217 Eh
Thermal correction to Gibbs Free Energy 0.198932 Eh
Sum of electronic and zero-point Energies -537.224986 Eh
Sum of electronic and thermal Energies -537.209425 Eh
Sum of electronic and thermal Enthalpies -537.208480 Eh
Sum of electronic and thermal Free Energies -537.268765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 -1.2957 -0.6564 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1512 -76.0851 -79.6569 -7.5090 0.2665 -0.7064

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