GENERAL INFO

Title: 000274523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.482677828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7230 0.7591 -0.3470 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2910 -118.6487 -119.3877 1.6290 -11.0659 3.4405

JOB |

Energies

Energy Value Units
SCF Done: -880.482658740 Eh
Zero-point correction 0.329364 Eh
Thermal correction to Energy 0.347770 Eh
Thermal correction to Enthalpy 0.348715 Eh
Thermal correction to Gibbs Free Energy 0.279727 Eh
Sum of electronic and zero-point Energies -880.153295 Eh
Sum of electronic and thermal Energies -880.134888 Eh
Sum of electronic and thermal Enthalpies -880.133944 Eh
Sum of electronic and thermal Free Energies -880.202931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7258 -0.3603 0.7455 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1773 -118.5486 -119.0164 11.2999 -1.7943 3.5475

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