GENERAL INFO

Title: 000217857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.134303669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7846 4.2323 -0.8835 5.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8620 -123.6687 -111.5913 11.9574 2.6276 0.5658

JOB |

Energies

Energy Value Units
SCF Done: -805.134285672 Eh
Zero-point correction 0.314727 Eh
Thermal correction to Energy 0.330879 Eh
Thermal correction to Enthalpy 0.331823 Eh
Thermal correction to Gibbs Free Energy 0.269066 Eh
Sum of electronic and zero-point Energies -804.819559 Eh
Sum of electronic and thermal Energies -804.803407 Eh
Sum of electronic and thermal Enthalpies -804.802463 Eh
Sum of electronic and thermal Free Energies -804.865219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5868 3.1577 -1.4179 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8089 -118.5193 -112.3276 12.4503 0.1952 2.4720

Report data Creative Commons License
This HTML file Creative Commons License