GENERAL INFO

Title: 000208728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -678.740648440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6961 1.6609 -3.0640 3.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5056 -104.9182 -105.2359 -0.2989 0.9039 5.7394

JOB |

Energies

Energy Value Units
SCF Done: -678.740608988 Eh
Zero-point correction 0.386432 Eh
Thermal correction to Energy 0.404960 Eh
Thermal correction to Enthalpy 0.405904 Eh
Thermal correction to Gibbs Free Energy 0.341516 Eh
Sum of electronic and zero-point Energies -678.354177 Eh
Sum of electronic and thermal Energies -678.335649 Eh
Sum of electronic and thermal Enthalpies -678.334705 Eh
Sum of electronic and thermal Free Energies -678.399093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4083 1.8805 3.0823 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4150 -105.4713 -104.8490 -0.6625 -0.1149 -5.8386

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