GENERAL INFO

Title: 000154888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97340
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: -651.676742973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2237 0.7162 -0.2368 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0907 -84.0133 -97.4939 3.4466 -2.1553 -1.1415

JOB |

Energies

Energy Value Units
SCF Done: -651.676739435 Eh
Zero-point correction 0.263996 Eh
Thermal correction to Energy 0.278777 Eh
Thermal correction to Enthalpy 0.279721 Eh
Thermal correction to Gibbs Free Energy 0.220490 Eh
Sum of electronic and zero-point Energies -651.412744 Eh
Sum of electronic and thermal Energies -651.397963 Eh
Sum of electronic and thermal Enthalpies -651.397019 Eh
Sum of electronic and thermal Free Energies -651.456250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 0.7185 0.2244 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1030 -83.9893 -97.5349 -3.4676 -2.0672 0.9746

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