GENERAL INFO

Title: 000238355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145591
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: -651.683692551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8689 -1.1576 1.5611 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6793 -86.7119 -96.7340 -1.6672 5.4058 4.0817

JOB |

Energies

Energy Value Units
SCF Done: -651.683641799 Eh
Zero-point correction 0.266468 Eh
Thermal correction to Energy 0.280796 Eh
Thermal correction to Enthalpy 0.281740 Eh
Thermal correction to Gibbs Free Energy 0.222877 Eh
Sum of electronic and zero-point Energies -651.417174 Eh
Sum of electronic and thermal Energies -651.402846 Eh
Sum of electronic and thermal Enthalpies -651.401901 Eh
Sum of electronic and thermal Free Energies -651.460765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8662 0.7622 1.7926 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8345 -85.3720 -98.3372 -0.1248 -5.3625 -1.0838

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