GENERAL INFO

Title: 000155693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 2
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: -675.328176574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3775 0.7504 -0.0313 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2786 -91.2747 -94.8471 2.8278 0.0713 -0.3790

JOB |

Energies

Energy Value Units
SCF Done: -675.328197288 Eh
Zero-point correction 0.330962 Eh
Thermal correction to Energy 0.350284 Eh
Thermal correction to Enthalpy 0.351228 Eh
Thermal correction to Gibbs Free Energy 0.279333 Eh
Sum of electronic and zero-point Energies -674.997235 Eh
Sum of electronic and thermal Energies -674.977913 Eh
Sum of electronic and thermal Enthalpies -674.976969 Eh
Sum of electronic and thermal Free Energies -675.048864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3662 0.8122 0.0545 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6354 -91.4591 -94.8651 -3.8079 -0.3403 0.2485

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