GENERAL INFO

Title: 000291602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.318911054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8231 1.5258 1.6503 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7715 -86.1978 -107.0720 13.9317 -3.4961 2.0164

JOB |

Energies

Energy Value Units
SCF Done: -728.318868446 Eh
Zero-point correction 0.307824 Eh
Thermal correction to Energy 0.324811 Eh
Thermal correction to Enthalpy 0.325755 Eh
Thermal correction to Gibbs Free Energy 0.262381 Eh
Sum of electronic and zero-point Energies -728.011044 Eh
Sum of electronic and thermal Energies -727.994058 Eh
Sum of electronic and thermal Enthalpies -727.993114 Eh
Sum of electronic and thermal Free Energies -728.056487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5692 -0.9560 -2.2359 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4377 -97.0181 -102.0697 -13.9480 -4.0349 7.8095

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