GENERAL INFO

Title: 000234758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O2
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: -690.276600639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -2.9141 -1.3144 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3207 -99.6428 -99.3962 -2.3928 0.0827 10.3125

JOB |

Energies

Energy Value Units
SCF Done: -690.276600910 Eh
Zero-point correction 0.300446 Eh
Thermal correction to Energy 0.317679 Eh
Thermal correction to Enthalpy 0.318623 Eh
Thermal correction to Gibbs Free Energy 0.254916 Eh
Sum of electronic and zero-point Energies -689.976154 Eh
Sum of electronic and thermal Energies -689.958922 Eh
Sum of electronic and thermal Enthalpies -689.957978 Eh
Sum of electronic and thermal Free Energies -690.021685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 -2.9111 -1.3263 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3551 -99.8221 -99.4869 -2.5117 0.0090 10.1060

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