GENERAL INFO

Title: 000157352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95063
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: -537.528779736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5921 -0.1562 0.9445 5.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2333 -70.5423 -81.4184 -0.1941 0.4776 0.0864

JOB |

Energies

Energy Value Units
SCF Done: -537.528725210 Eh
Zero-point correction 0.250645 Eh
Thermal correction to Energy 0.262578 Eh
Thermal correction to Enthalpy 0.263522 Eh
Thermal correction to Gibbs Free Energy 0.211906 Eh
Sum of electronic and zero-point Energies -537.278080 Eh
Sum of electronic and thermal Energies -537.266147 Eh
Sum of electronic and thermal Enthalpies -537.265203 Eh
Sum of electronic and thermal Free Energies -537.316819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6015 0.1197 0.8930 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2676 -70.5868 -81.3665 -0.3317 -0.4897 0.6668

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