GENERAL INFO

Title: 000195725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 3
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: -905.014922442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4243 1.3821 0.5847 3.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7539 -130.7366 -113.5234 -0.6318 -5.4837 2.0473

JOB |

Energies

Energy Value Units
SCF Done: -905.014925424 Eh
Zero-point correction 0.403344 Eh
Thermal correction to Energy 0.426141 Eh
Thermal correction to Enthalpy 0.427085 Eh
Thermal correction to Gibbs Free Energy 0.350714 Eh
Sum of electronic and zero-point Energies -904.611581 Eh
Sum of electronic and thermal Energies -904.588784 Eh
Sum of electronic and thermal Enthalpies -904.587840 Eh
Sum of electronic and thermal Free Energies -904.664212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5216 -1.2558 -0.0173 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8110 -122.9974 -120.7030 3.2925 3.7282 8.8788

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