GENERAL INFO

Title: 000064672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 N 1 O 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: -912.045398512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9256 -11.3117 -0.9034 11.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2777 -153.1053 -137.3766 -73.5742 -5.9982 2.3085

JOB |

Energies

Energy Value Units
SCF Done: -912.045338921 Eh
Zero-point correction 0.522809 Eh
Thermal correction to Energy 0.549471 Eh
Thermal correction to Enthalpy 0.550415 Eh
Thermal correction to Gibbs Free Energy 0.459699 Eh
Sum of electronic and zero-point Energies -911.522530 Eh
Sum of electronic and thermal Energies -911.495868 Eh
Sum of electronic and thermal Enthalpies -911.494924 Eh
Sum of electronic and thermal Free Energies -911.585639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8963 -11.2087 -1.7859 11.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0117 -154.1883 -137.3422 -73.6264 -11.8361 0.2846

Report data Creative Commons License
This HTML file Creative Commons License