GENERAL INFO

Title: 000198695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119233
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: -649.810781125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2027 4.5207 -0.7146 8.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3608 -85.6639 -81.4945 -6.6324 3.6302 -1.3195

JOB |

Energies

Energy Value Units
SCF Done: -649.810803270 Eh
Zero-point correction 0.255000 Eh
Thermal correction to Energy 0.268088 Eh
Thermal correction to Enthalpy 0.269032 Eh
Thermal correction to Gibbs Free Energy 0.214565 Eh
Sum of electronic and zero-point Energies -649.555804 Eh
Sum of electronic and thermal Energies -649.542715 Eh
Sum of electronic and thermal Enthalpies -649.541771 Eh
Sum of electronic and thermal Free Energies -649.596239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0974 -4.7024 0.5803 8.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2348 -85.9788 -81.6119 7.6132 -3.6048 -1.3106

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