GENERAL INFO

Title: 000002079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/436
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: -688.082600039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 1.9306 3.6819 4.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9652 -82.0118 -88.6593 10.0395 -3.8269 5.5278

JOB |

Energies

Energy Value Units
SCF Done: -688.082554515 Eh
Zero-point correction 0.270267 Eh
Thermal correction to Energy 0.287402 Eh
Thermal correction to Enthalpy 0.288347 Eh
Thermal correction to Gibbs Free Energy 0.223041 Eh
Sum of electronic and zero-point Energies -687.812288 Eh
Sum of electronic and thermal Energies -687.795152 Eh
Sum of electronic and thermal Enthalpies -687.794208 Eh
Sum of electronic and thermal Free Energies -687.859513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0448 2.3150 -3.4079 4.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2949 -80.4862 -89.6002 -9.7551 -5.4482 -4.6719

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