GENERAL INFO

Title: 000291891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181557
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: -728.251898663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5640 -8.6156 -3.1861 9.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9499 -124.9839 -97.4067 -5.7829 1.7607 -5.2078

JOB |

Energies

Energy Value Units
SCF Done: -728.251890668 Eh
Zero-point correction 0.305231 Eh
Thermal correction to Energy 0.324269 Eh
Thermal correction to Enthalpy 0.325214 Eh
Thermal correction to Gibbs Free Energy 0.253746 Eh
Sum of electronic and zero-point Energies -727.946660 Eh
Sum of electronic and thermal Energies -727.927621 Eh
Sum of electronic and thermal Enthalpies -727.926677 Eh
Sum of electronic and thermal Free Energies -727.998145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5409 9.2982 2.8729 9.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1211 -127.7390 -98.0183 -4.0695 -1.1633 -5.3917

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