GENERAL INFO

Title: 000064157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -715.641461177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 3.3745 -0.5313 3.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3012 -105.5100 -104.4935 5.4556 -0.2932 1.2123

JOB |

Energies

Energy Value Units
SCF Done: -715.641282492 Eh
Zero-point correction 0.375744 Eh
Thermal correction to Energy 0.391972 Eh
Thermal correction to Enthalpy 0.392917 Eh
Thermal correction to Gibbs Free Energy 0.331450 Eh
Sum of electronic and zero-point Energies -715.265538 Eh
Sum of electronic and thermal Energies -715.249310 Eh
Sum of electronic and thermal Enthalpies -715.248366 Eh
Sum of electronic and thermal Free Energies -715.309832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0427 -3.3489 0.7241 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9838 -105.4327 -104.5804 -5.0367 0.4559 1.1496

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