GENERAL INFO

Title: 000201698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -600.223334466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3030 0.0842 -0.5515 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5338 -88.5127 -87.6274 -2.2547 0.8767 -2.2493

JOB |

Energies

Energy Value Units
SCF Done: -600.223202891 Eh
Zero-point correction 0.334667 Eh
Thermal correction to Energy 0.348913 Eh
Thermal correction to Enthalpy 0.349857 Eh
Thermal correction to Gibbs Free Energy 0.292713 Eh
Sum of electronic and zero-point Energies -599.888535 Eh
Sum of electronic and thermal Energies -599.874290 Eh
Sum of electronic and thermal Enthalpies -599.873346 Eh
Sum of electronic and thermal Free Energies -599.930490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 -0.0524 -0.5315 1.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5410 -89.5504 -86.5808 -2.0489 1.3031 -1.6904

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