GENERAL INFO

Title: 000160948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 N 2 O 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: -892.605647898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7583 -8.7161 1.3016 12.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9940 -84.4466 -122.7947 -19.1136 12.7833 8.8500

JOB |

Energies

Energy Value Units
SCF Done: -892.605664826 Eh
Zero-point correction 0.550361 Eh
Thermal correction to Energy 0.576922 Eh
Thermal correction to Enthalpy 0.577867 Eh
Thermal correction to Gibbs Free Energy 0.491428 Eh
Sum of electronic and zero-point Energies -892.055304 Eh
Sum of electronic and thermal Energies -892.028742 Eh
Sum of electronic and thermal Enthalpies -892.027798 Eh
Sum of electronic and thermal Free Energies -892.114237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6635 7.1491 2.5689 12.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6509 -86.8443 -124.4239 -16.9695 -15.7415 -3.6872

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