GENERAL INFO

Title: 000096736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 3 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: -709.606157765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 0.5223 3.6375 3.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9619 -89.0488 -101.3786 -2.1126 -3.7835 7.8353

JOB |

Energies

Energy Value Units
SCF Done: -709.605993006 Eh
Zero-point correction 0.345810 Eh
Thermal correction to Energy 0.362248 Eh
Thermal correction to Enthalpy 0.363192 Eh
Thermal correction to Gibbs Free Energy 0.301309 Eh
Sum of electronic and zero-point Energies -709.260183 Eh
Sum of electronic and thermal Energies -709.243745 Eh
Sum of electronic and thermal Enthalpies -709.242801 Eh
Sum of electronic and thermal Free Energies -709.304684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 0.2989 -3.6131 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3442 -90.0369 -100.7881 2.6421 -4.2533 -8.1565

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