GENERAL INFO

Title: 000022122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -536.362638623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8424 3.3029 -0.5076 3.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2068 -74.1977 -81.9909 0.9637 2.8004 0.4796

JOB |

Energies

Energy Value Units
SCF Done: -536.362636952 Eh
Zero-point correction 0.227154 Eh
Thermal correction to Energy 0.239244 Eh
Thermal correction to Enthalpy 0.240188 Eh
Thermal correction to Gibbs Free Energy 0.186813 Eh
Sum of electronic and zero-point Energies -536.135483 Eh
Sum of electronic and thermal Energies -536.123393 Eh
Sum of electronic and thermal Enthalpies -536.122449 Eh
Sum of electronic and thermal Free Energies -536.175823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9029 3.2141 -0.7797 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0663 -75.6620 -80.5206 1.0067 2.9128 -3.0073

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