GENERAL INFO

Title: 000249858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153007
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: -728.330736534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7879 -3.2964 0.7535 3.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2543 -101.5793 -108.0792 0.0424 0.4542 -8.9021

JOB |

Energies

Energy Value Units
SCF Done: -728.330671246 Eh
Zero-point correction 0.308869 Eh
Thermal correction to Energy 0.325615 Eh
Thermal correction to Enthalpy 0.326559 Eh
Thermal correction to Gibbs Free Energy 0.263286 Eh
Sum of electronic and zero-point Energies -728.021803 Eh
Sum of electronic and thermal Energies -728.005057 Eh
Sum of electronic and thermal Enthalpies -728.004112 Eh
Sum of electronic and thermal Free Energies -728.067386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 -3.2870 -0.9083 3.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2316 -102.6023 -107.3463 0.3378 0.1212 8.9560

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