GENERAL INFO

Title: 000151826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.023374328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3422 0.8148 -1.0803 1.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9387 -113.3624 -119.7529 -0.3649 -4.3789 -1.2592

JOB |

Energies

Energy Value Units
SCF Done: -757.023314228 Eh
Zero-point correction 0.428447 Eh
Thermal correction to Energy 0.447617 Eh
Thermal correction to Enthalpy 0.448561 Eh
Thermal correction to Gibbs Free Energy 0.379142 Eh
Sum of electronic and zero-point Energies -756.594867 Eh
Sum of electronic and thermal Energies -756.575697 Eh
Sum of electronic and thermal Enthalpies -756.574753 Eh
Sum of electronic and thermal Free Energies -756.644172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 -0.6949 -1.1491 1.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2235 -113.6362 -119.5069 -0.6378 4.5619 1.8373

Report data Creative Commons License
This HTML file Creative Commons License