GENERAL INFO

Title: 000207424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -572.397357902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2095 5.2727 -1.2864 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2836 -71.8524 -75.8575 11.4615 -1.2814 -1.8083

JOB |

Energies

Energy Value Units
SCF Done: -572.397409632 Eh
Zero-point correction 0.214829 Eh
Thermal correction to Energy 0.227968 Eh
Thermal correction to Enthalpy 0.228912 Eh
Thermal correction to Gibbs Free Energy 0.172692 Eh
Sum of electronic and zero-point Energies -572.182581 Eh
Sum of electronic and thermal Energies -572.169442 Eh
Sum of electronic and thermal Enthalpies -572.168497 Eh
Sum of electronic and thermal Free Energies -572.224718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1500 5.0785 -2.0691 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5578 -73.2660 -75.0266 12.2845 -3.3243 -2.4646

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