GENERAL INFO

Title: 000284785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.060683628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1913 -1.6806 -3.2276 3.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5278 -88.4117 -84.1552 -8.6519 -9.4567 -2.8996

JOB |

Energies

Energy Value Units
SCF Done: -615.060707017 Eh
Zero-point correction 0.295891 Eh
Thermal correction to Energy 0.311915 Eh
Thermal correction to Enthalpy 0.312859 Eh
Thermal correction to Gibbs Free Energy 0.251600 Eh
Sum of electronic and zero-point Energies -614.764816 Eh
Sum of electronic and thermal Energies -614.748792 Eh
Sum of electronic and thermal Enthalpies -614.747848 Eh
Sum of electronic and thermal Free Energies -614.809107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1468 1.7447 3.1956 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2211 -88.6773 -84.4791 8.8105 9.3518 -3.0571

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