GENERAL INFO

Title: 000081721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 3
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: -688.089504926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 -3.3049 1.2605 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8690 -84.9693 -85.2352 -3.7686 6.8720 2.3556

JOB |

Energies

Energy Value Units
SCF Done: -688.089460990 Eh
Zero-point correction 0.269448 Eh
Thermal correction to Energy 0.285802 Eh
Thermal correction to Enthalpy 0.286747 Eh
Thermal correction to Gibbs Free Energy 0.224385 Eh
Sum of electronic and zero-point Energies -687.820013 Eh
Sum of electronic and thermal Energies -687.803659 Eh
Sum of electronic and thermal Enthalpies -687.802714 Eh
Sum of electronic and thermal Free Energies -687.865076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 -2.2655 -2.7327 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0181 -82.7977 -86.1203 0.5130 7.5481 -1.1073

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