GENERAL INFO

Title: 000152215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98910
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: -651.683208732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3734 -1.3605 0.8058 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3407 -83.5359 -98.0879 -9.0713 -0.8080 -6.5330

JOB |

Energies

Energy Value Units
SCF Done: -651.683197347 Eh
Zero-point correction 0.267191 Eh
Thermal correction to Energy 0.280897 Eh
Thermal correction to Enthalpy 0.281841 Eh
Thermal correction to Gibbs Free Energy 0.226577 Eh
Sum of electronic and zero-point Energies -651.416007 Eh
Sum of electronic and thermal Energies -651.402300 Eh
Sum of electronic and thermal Enthalpies -651.401356 Eh
Sum of electronic and thermal Free Energies -651.456620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3768 1.5688 0.1922 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9320 -81.0611 -100.7447 -8.2492 3.9646 -0.7997

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