GENERAL INFO

Title: 000047150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.669126698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1016 0.6844 0.1682 0.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4595 -103.7183 -118.2940 3.4181 10.7632 0.5180

JOB |

Energies

Energy Value Units
SCF Done: -812.669012061 Eh
Zero-point correction 0.461936 Eh
Thermal correction to Energy 0.481827 Eh
Thermal correction to Enthalpy 0.482771 Eh
Thermal correction to Gibbs Free Energy 0.413575 Eh
Sum of electronic and zero-point Energies -812.207076 Eh
Sum of electronic and thermal Energies -812.187185 Eh
Sum of electronic and thermal Enthalpies -812.186241 Eh
Sum of electronic and thermal Free Energies -812.255437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 -0.8859 -0.1653 0.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1534 -103.7337 -118.5193 5.5735 -8.2717 1.6836

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