GENERAL INFO

Title: 000188565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.270611507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6051 -1.2751 0.3171 1.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5656 -86.9866 -108.2519 -1.7257 -8.4044 -8.8263

JOB |

Energies

Energy Value Units
SCF Done: -728.270464975 Eh
Zero-point correction 0.307183 Eh
Thermal correction to Energy 0.324739 Eh
Thermal correction to Enthalpy 0.325684 Eh
Thermal correction to Gibbs Free Energy 0.260832 Eh
Sum of electronic and zero-point Energies -727.963281 Eh
Sum of electronic and thermal Energies -727.945726 Eh
Sum of electronic and thermal Enthalpies -727.944781 Eh
Sum of electronic and thermal Free Energies -728.009633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 -1.3329 0.5237 1.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4669 -89.1000 -103.5286 -1.7747 -11.9823 -8.3930

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