GENERAL INFO

Title: 000180367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 2
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: -649.692713644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7047 -2.5383 -3.0286 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3821 -85.0623 -82.5442 -4.2706 9.6853 0.3280

JOB |

Energies

Energy Value Units
SCF Done: -649.692668787 Eh
Zero-point correction 0.252255 Eh
Thermal correction to Energy 0.266042 Eh
Thermal correction to Enthalpy 0.266986 Eh
Thermal correction to Gibbs Free Energy 0.211370 Eh
Sum of electronic and zero-point Energies -649.440414 Eh
Sum of electronic and thermal Energies -649.426627 Eh
Sum of electronic and thermal Enthalpies -649.425683 Eh
Sum of electronic and thermal Free Energies -649.481298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5715 3.5444 1.8688 4.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6073 -84.4012 -84.4730 0.4390 -10.6682 0.3003

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