GENERAL INFO

Title: 000135857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70098
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: -575.612585864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8316 3.3336 0.6795 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9310 -80.6811 -88.4318 0.0153 -0.9809 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -575.612603295 Eh
Zero-point correction 0.254865 Eh
Thermal correction to Energy 0.268262 Eh
Thermal correction to Enthalpy 0.269207 Eh
Thermal correction to Gibbs Free Energy 0.210891 Eh
Sum of electronic and zero-point Energies -575.357739 Eh
Sum of electronic and thermal Energies -575.344341 Eh
Sum of electronic and thermal Enthalpies -575.343397 Eh
Sum of electronic and thermal Free Energies -575.401713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8424 3.3840 0.2901 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7579 -80.8988 -88.3263 -0.9127 -0.9520 -0.8446

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