GENERAL INFO

Title: 000044150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28924
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: -536.367211986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2642 -0.0533 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7277 -72.2854 -78.7804 0.0000 0.0000 -0.3774

JOB |

Energies

Energy Value Units
SCF Done: -536.367213070 Eh
Zero-point correction 0.229171 Eh
Thermal correction to Energy 0.240376 Eh
Thermal correction to Enthalpy 0.241320 Eh
Thermal correction to Gibbs Free Energy 0.192790 Eh
Sum of electronic and zero-point Energies -536.138042 Eh
Sum of electronic and thermal Energies -536.126837 Eh
Sum of electronic and thermal Enthalpies -536.125893 Eh
Sum of electronic and thermal Free Energies -536.174423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2644 -0.0289 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7277 -72.6867 -78.7840 0.0000 0.0000 -0.3761

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