GENERAL INFO

Title: 000202506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.546345166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5113 5.4391 1.0651 12.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1989 -80.5781 -81.0495 -7.8122 1.8463 2.3760

JOB |

Energies

Energy Value Units
SCF Done: -674.546328441 Eh
Zero-point correction 0.326632 Eh
Thermal correction to Energy 0.343611 Eh
Thermal correction to Enthalpy 0.344555 Eh
Thermal correction to Gibbs Free Energy 0.281189 Eh
Sum of electronic and zero-point Energies -674.219697 Eh
Sum of electronic and thermal Energies -674.202717 Eh
Sum of electronic and thermal Enthalpies -674.201773 Eh
Sum of electronic and thermal Free Energies -674.265140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0729 -4.2430 -0.6120 12.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0604 -80.9324 -82.6478 -2.9471 -3.7454 -2.2453

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