GENERAL INFO

Title: 000087064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -598.990359171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0928 -0.5658 0.5454 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7969 -80.7461 -89.1811 1.2709 3.4523 -1.2820

JOB |

Energies

Energy Value Units
SCF Done: -598.990370696 Eh
Zero-point correction 0.312673 Eh
Thermal correction to Energy 0.326050 Eh
Thermal correction to Enthalpy 0.326994 Eh
Thermal correction to Gibbs Free Energy 0.273412 Eh
Sum of electronic and zero-point Energies -598.677698 Eh
Sum of electronic and thermal Energies -598.664320 Eh
Sum of electronic and thermal Enthalpies -598.663376 Eh
Sum of electronic and thermal Free Energies -598.716959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1054 0.5668 -0.5187 1.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8456 -80.7434 -89.1717 -1.3331 -3.4172 -1.0759

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