GENERAL INFO

Title: 000022669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -711.382147003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9138 0.5539 -0.5197 10.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2964 -82.1722 -88.8371 1.6663 -0.1851 3.1769

JOB |

Energies

Energy Value Units
SCF Done: -711.382133333 Eh
Zero-point correction 0.310184 Eh
Thermal correction to Energy 0.326738 Eh
Thermal correction to Enthalpy 0.327682 Eh
Thermal correction to Gibbs Free Energy 0.267379 Eh
Sum of electronic and zero-point Energies -711.071949 Eh
Sum of electronic and thermal Energies -711.055396 Eh
Sum of electronic and thermal Enthalpies -711.054452 Eh
Sum of electronic and thermal Free Energies -711.114754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5109 -0.5746 0.5373 10.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0805 -82.6753 -88.3402 -1.7244 0.6049 3.6227

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