GENERAL INFO

Title: 000179345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -575.574551842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 0.2374 0.2885 0.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6526 -75.3307 -88.4082 0.5918 -1.8606 -1.2265

JOB |

Energies

Energy Value Units
SCF Done: -575.574554274 Eh
Zero-point correction 0.258529 Eh
Thermal correction to Energy 0.269790 Eh
Thermal correction to Enthalpy 0.270734 Eh
Thermal correction to Gibbs Free Energy 0.221765 Eh
Sum of electronic and zero-point Energies -575.316025 Eh
Sum of electronic and thermal Energies -575.304764 Eh
Sum of electronic and thermal Enthalpies -575.303820 Eh
Sum of electronic and thermal Free Energies -575.352790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 0.2404 -0.2832 0.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -75.3402 -88.4408 -0.6493 -1.7356 1.2038

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