GENERAL INFO

Title: 000252433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.162761518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5547 -2.8137 0.7774 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5714 -94.6824 -92.0406 -1.3311 -1.3439 0.9849

JOB |

Energies

Energy Value Units
SCF Done: -674.162843354 Eh
Zero-point correction 0.312862 Eh
Thermal correction to Energy 0.329740 Eh
Thermal correction to Enthalpy 0.330684 Eh
Thermal correction to Gibbs Free Energy 0.265009 Eh
Sum of electronic and zero-point Energies -673.849981 Eh
Sum of electronic and thermal Energies -673.833104 Eh
Sum of electronic and thermal Enthalpies -673.832160 Eh
Sum of electronic and thermal Free Energies -673.897834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 -2.9059 0.1591 3.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8160 -95.1316 -91.7380 -0.7312 -1.5484 0.2202

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