GENERAL INFO

Title: 000053980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -949.311076295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7444 2.4069 0.5559 14.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4064 -118.0008 -129.3161 13.3035 -0.5764 3.2569

JOB |

Energies

Energy Value Units
SCF Done: -949.311062606 Eh
Zero-point correction 0.524937 Eh
Thermal correction to Energy 0.548574 Eh
Thermal correction to Enthalpy 0.549518 Eh
Thermal correction to Gibbs Free Energy 0.469983 Eh
Sum of electronic and zero-point Energies -948.786125 Eh
Sum of electronic and thermal Energies -948.762489 Eh
Sum of electronic and thermal Enthalpies -948.761545 Eh
Sum of electronic and thermal Free Energies -948.841080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3517 -1.6852 0.2253 14.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3352 -118.3849 -130.0516 -8.4715 4.6969 0.6420

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