GENERAL INFO

Title: 000095171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -650.996099334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0002 -0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3654 -89.0314 -83.2426 -22.8641 2.1502 0.8389

JOB |

Energies

Energy Value Units
SCF Done: -650.996083860 Eh
Zero-point correction 0.274130 Eh
Thermal correction to Energy 0.289416 Eh
Thermal correction to Enthalpy 0.290360 Eh
Thermal correction to Gibbs Free Energy 0.230705 Eh
Sum of electronic and zero-point Energies -650.721954 Eh
Sum of electronic and thermal Energies -650.706668 Eh
Sum of electronic and thermal Enthalpies -650.705724 Eh
Sum of electronic and thermal Free Energies -650.765379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5041 -89.9500 -83.1862 23.1059 -1.5860 0.5717

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