GENERAL INFO

Title: 000129279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -808.659874003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 -0.0359 1.4194 1.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4755 -123.9314 -113.8880 0.9586 0.2227 -5.8747

JOB |

Energies

Energy Value Units
SCF Done: -808.659911818 Eh
Zero-point correction 0.377113 Eh
Thermal correction to Energy 0.397011 Eh
Thermal correction to Enthalpy 0.397955 Eh
Thermal correction to Gibbs Free Energy 0.325437 Eh
Sum of electronic and zero-point Energies -808.282799 Eh
Sum of electronic and thermal Energies -808.262901 Eh
Sum of electronic and thermal Enthalpies -808.261957 Eh
Sum of electronic and thermal Free Energies -808.334475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 -0.0826 -1.4372 1.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9482 -122.9807 -114.4926 -2.3418 0.7255 6.0624

Report data Creative Commons License
This HTML file Creative Commons License