GENERAL INFO

Title: 000117190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4
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: -763.248108223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 4.3433 -2.9093 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7022 -95.9230 -92.8928 2.3742 -1.7378 3.0284

JOB |

Energies

Energy Value Units
SCF Done: -763.248108203 Eh
Zero-point correction 0.274157 Eh
Thermal correction to Energy 0.291907 Eh
Thermal correction to Enthalpy 0.292851 Eh
Thermal correction to Gibbs Free Energy 0.224862 Eh
Sum of electronic and zero-point Energies -762.973952 Eh
Sum of electronic and thermal Energies -762.956201 Eh
Sum of electronic and thermal Enthalpies -762.955257 Eh
Sum of electronic and thermal Free Energies -763.023246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 4.2994 2.9752 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6992 -96.2218 -93.0398 -2.3423 -1.8189 -3.2486

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