GENERAL INFO

Title: 000047556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31256
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: -728.176365309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -1.2740 -2.3165 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1836 -95.5856 -98.4887 7.3839 10.7898 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -728.176270531 Eh
Zero-point correction 0.302407 Eh
Thermal correction to Energy 0.321384 Eh
Thermal correction to Enthalpy 0.322328 Eh
Thermal correction to Gibbs Free Energy 0.253697 Eh
Sum of electronic and zero-point Energies -727.873864 Eh
Sum of electronic and thermal Energies -727.854887 Eh
Sum of electronic and thermal Enthalpies -727.853943 Eh
Sum of electronic and thermal Free Energies -727.922574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 1.7159 -2.0380 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9040 -95.5526 -97.9057 9.6794 -9.3376 1.2200

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