GENERAL INFO

Title: 000022259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -874.982591297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9003 -3.1144 1.2530 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0679 -147.8684 -132.3962 25.4770 -11.5155 2.1491

JOB |

Energies

Energy Value Units
SCF Done: -874.982592781 Eh
Zero-point correction 0.523942 Eh
Thermal correction to Energy 0.550461 Eh
Thermal correction to Enthalpy 0.551405 Eh
Thermal correction to Gibbs Free Energy 0.460548 Eh
Sum of electronic and zero-point Energies -874.458651 Eh
Sum of electronic and thermal Energies -874.432132 Eh
Sum of electronic and thermal Enthalpies -874.431188 Eh
Sum of electronic and thermal Free Energies -874.522045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8846 -3.1257 1.2485 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2087 -147.3279 -132.3717 25.9171 -11.5416 1.9881

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