GENERAL INFO

Title: 000043179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 1 O 1
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: -755.201938297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0551 -6.3329 1.3792 10.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7644 -87.8737 -91.9657 11.4122 -0.0734 0.2286

JOB |

Energies

Energy Value Units
SCF Done: -755.201947823 Eh
Zero-point correction 0.410724 Eh
Thermal correction to Energy 0.431638 Eh
Thermal correction to Enthalpy 0.432582 Eh
Thermal correction to Gibbs Free Energy 0.359245 Eh
Sum of electronic and zero-point Energies -754.791223 Eh
Sum of electronic and thermal Energies -754.770310 Eh
Sum of electronic and thermal Enthalpies -754.769365 Eh
Sum of electronic and thermal Free Energies -754.842703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9353 -5.9021 -1.3032 10.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7886 -88.7491 -92.0917 -11.7585 -0.1043 -0.6536

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