GENERAL INFO

Title: 000296773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.667447233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7908 -0.6624 0.8419 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9736 -84.7876 -100.4935 0.4484 2.9039 -2.7055

JOB |

Energies

Energy Value Units
SCF Done: -651.667422894 Eh
Zero-point correction 0.264388 Eh
Thermal correction to Energy 0.279335 Eh
Thermal correction to Enthalpy 0.280279 Eh
Thermal correction to Gibbs Free Energy 0.221914 Eh
Sum of electronic and zero-point Energies -651.403035 Eh
Sum of electronic and thermal Energies -651.388088 Eh
Sum of electronic and thermal Enthalpies -651.387144 Eh
Sum of electronic and thermal Free Energies -651.445509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7798 0.7803 0.7609 2.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7975 -84.3150 -100.8269 0.1256 -2.9680 0.7259

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