GENERAL INFO

Title: 000288615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184000
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: -651.717306884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4274 -0.6535 0.6146 2.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8026 -85.8190 -98.4909 -1.7419 -2.1256 -2.9759

JOB |

Energies

Energy Value Units
SCF Done: -651.717300246 Eh
Zero-point correction 0.271861 Eh
Thermal correction to Energy 0.283856 Eh
Thermal correction to Enthalpy 0.284800 Eh
Thermal correction to Gibbs Free Energy 0.234266 Eh
Sum of electronic and zero-point Energies -651.445439 Eh
Sum of electronic and thermal Energies -651.433445 Eh
Sum of electronic and thermal Enthalpies -651.432500 Eh
Sum of electronic and thermal Free Energies -651.483034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 -0.6613 -0.6080 2.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3710 -85.9086 -98.4299 1.8219 -1.9556 3.1665

Report data Creative Commons License
This HTML file Creative Commons License