GENERAL INFO

Title: 000188463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -536.564440769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9277 -1.3547 -0.2432 5.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5832 -69.9634 -74.7079 -2.5233 9.1099 -1.0860

JOB |

Energies

Energy Value Units
SCF Done: -536.564438439 Eh
Zero-point correction 0.240215 Eh
Thermal correction to Energy 0.254023 Eh
Thermal correction to Enthalpy 0.254968 Eh
Thermal correction to Gibbs Free Energy 0.198539 Eh
Sum of electronic and zero-point Energies -536.324223 Eh
Sum of electronic and thermal Energies -536.310415 Eh
Sum of electronic and thermal Enthalpies -536.309471 Eh
Sum of electronic and thermal Free Energies -536.365899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9052 -1.4553 0.0334 5.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6279 -70.1742 -73.8703 -1.6180 8.7009 -1.5168

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