GENERAL INFO

Title: 000222041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.322379994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -0.3038 0.4022 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2534 -111.7911 -123.4490 1.4207 3.8550 1.9296

JOB |

Energies

Energy Value Units
SCF Done: -806.322338967 Eh
Zero-point correction 0.337312 Eh
Thermal correction to Energy 0.354186 Eh
Thermal correction to Enthalpy 0.355130 Eh
Thermal correction to Gibbs Free Energy 0.289116 Eh
Sum of electronic and zero-point Energies -805.985027 Eh
Sum of electronic and thermal Energies -805.968153 Eh
Sum of electronic and thermal Enthalpies -805.967209 Eh
Sum of electronic and thermal Free Energies -806.033223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5950 0.2367 0.5715 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9010 -111.7081 -124.0105 1.5342 -2.9827 -1.2806

Report data Creative Commons License
This HTML file Creative Commons License