GENERAL INFO

Title: 000044859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28525
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: -945.351136614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 0.2094 -1.1048 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1116 -130.0239 -134.8619 -0.6635 -6.5474 -1.5381

JOB |

Energies

Energy Value Units
SCF Done: -945.350989368 Eh
Zero-point correction 0.442814 Eh
Thermal correction to Energy 0.465326 Eh
Thermal correction to Enthalpy 0.466270 Eh
Thermal correction to Gibbs Free Energy 0.388240 Eh
Sum of electronic and zero-point Energies -944.908176 Eh
Sum of electronic and thermal Energies -944.885664 Eh
Sum of electronic and thermal Enthalpies -944.884719 Eh
Sum of electronic and thermal Free Energies -944.962749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 0.8892 -0.6316 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9091 -130.6028 -134.1703 4.8922 -4.7351 2.6261

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