GENERAL INFO

Title: 000189195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.167916067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1801 -0.3784 0.7513 22.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
18.5902 -113.5296 -113.5829 0.2219 2.7028 -1.7501

JOB |

Energies

Energy Value Units
SCF Done: -762.167820240 Eh
Zero-point correction 0.532050 Eh
Thermal correction to Energy 0.555182 Eh
Thermal correction to Enthalpy 0.556126 Eh
Thermal correction to Gibbs Free Energy 0.477212 Eh
Sum of electronic and zero-point Energies -761.635770 Eh
Sum of electronic and thermal Energies -761.612638 Eh
Sum of electronic and thermal Enthalpies -761.611694 Eh
Sum of electronic and thermal Free Energies -761.690608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.5015 -0.5188 0.5790 22.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
21.5825 -113.2824 -113.8585 -0.4863 2.0037 -1.7311

Report data Creative Commons License
This HTML file Creative Commons License