GENERAL INFO

Title: 000095148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -831.224135498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9948 0.2310 -0.2076 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9787 -132.8596 -114.9508 -0.5961 0.7620 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -831.224133523 Eh
Zero-point correction 0.424352 Eh
Thermal correction to Energy 0.446994 Eh
Thermal correction to Enthalpy 0.447938 Eh
Thermal correction to Gibbs Free Energy 0.368951 Eh
Sum of electronic and zero-point Energies -830.799782 Eh
Sum of electronic and thermal Energies -830.777140 Eh
Sum of electronic and thermal Enthalpies -830.776196 Eh
Sum of electronic and thermal Free Energies -830.855182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9935 0.2434 0.2121 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7836 -132.8496 -114.9458 0.8853 0.8758 -0.1740

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