GENERAL INFO

Title: 000119477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -946.587034546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0620 -1.5245 0.5475 4.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8006 -128.3150 -133.8393 -9.7011 -16.5581 0.5012

JOB |

Energies

Energy Value Units
SCF Done: -946.587003400 Eh
Zero-point correction 0.471020 Eh
Thermal correction to Energy 0.491848 Eh
Thermal correction to Enthalpy 0.492792 Eh
Thermal correction to Gibbs Free Energy 0.423797 Eh
Sum of electronic and zero-point Energies -946.115984 Eh
Sum of electronic and thermal Energies -946.095156 Eh
Sum of electronic and thermal Enthalpies -946.094212 Eh
Sum of electronic and thermal Free Energies -946.163206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 -1.5242 0.5310 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2440 -128.3996 -133.9035 -9.4241 -16.9110 0.5595

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