GENERAL INFO

Title: 000050755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.096926204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4767 -3.2770 1.4263 4.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8861 -124.0396 -122.4600 -2.0638 9.1339 -1.6281

JOB |

Energies

Energy Value Units
SCF Done: -884.096823731 Eh
Zero-point correction 0.395108 Eh
Thermal correction to Energy 0.417376 Eh
Thermal correction to Enthalpy 0.418320 Eh
Thermal correction to Gibbs Free Energy 0.338189 Eh
Sum of electronic and zero-point Energies -883.701716 Eh
Sum of electronic and thermal Energies -883.679448 Eh
Sum of electronic and thermal Enthalpies -883.678504 Eh
Sum of electronic and thermal Free Energies -883.758635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5251 3.3803 1.0030 4.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8980 -123.7749 -123.0708 -3.3287 -8.7149 1.3901

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