GENERAL INFO

Title: 000068712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.536540028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 -0.0391 0.9461 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3181 -79.6097 -79.9882 -3.9104 -2.3327 -2.1047

JOB |

Energies

Energy Value Units
SCF Done: -574.536519007 Eh
Zero-point correction 0.246732 Eh
Thermal correction to Energy 0.260030 Eh
Thermal correction to Enthalpy 0.260974 Eh
Thermal correction to Gibbs Free Energy 0.204988 Eh
Sum of electronic and zero-point Energies -574.289787 Eh
Sum of electronic and thermal Energies -574.276489 Eh
Sum of electronic and thermal Enthalpies -574.275545 Eh
Sum of electronic and thermal Free Energies -574.331531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0810 -0.0750 -0.9482 0.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1463 -81.1313 -79.6089 0.4613 1.1210 -2.5226

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