GENERAL INFO

Title: 000053234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -651.661761283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 -0.0060 -1.4916 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0612 -93.6707 -92.3240 -0.3687 -9.1632 0.8281

JOB |

Energies

Energy Value Units
SCF Done: -651.661757514 Eh
Zero-point correction 0.266066 Eh
Thermal correction to Energy 0.280289 Eh
Thermal correction to Enthalpy 0.281233 Eh
Thermal correction to Gibbs Free Energy 0.223068 Eh
Sum of electronic and zero-point Energies -651.395691 Eh
Sum of electronic and thermal Energies -651.381468 Eh
Sum of electronic and thermal Enthalpies -651.380524 Eh
Sum of electronic and thermal Free Energies -651.438689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 -0.0530 -1.4754 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3829 -93.7187 -92.5862 0.1292 8.5599 -0.6655

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