GENERAL INFO

Title: 000194569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -945.327758176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8766 -0.0386 2.2264 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4622 -129.4970 -131.5825 -3.0260 6.8271 -1.5078

JOB |

Energies

Energy Value Units
SCF Done: -945.327764719 Eh
Zero-point correction 0.444986 Eh
Thermal correction to Energy 0.466960 Eh
Thermal correction to Enthalpy 0.467904 Eh
Thermal correction to Gibbs Free Energy 0.392503 Eh
Sum of electronic and zero-point Energies -944.882779 Eh
Sum of electronic and thermal Energies -944.860805 Eh
Sum of electronic and thermal Enthalpies -944.859861 Eh
Sum of electronic and thermal Free Energies -944.935262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 0.1364 2.2476 2.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5422 -129.0756 -132.0620 -2.8645 -6.8479 1.6898

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