GENERAL INFO

Title: 000117189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -723.999594099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2314 0.2870 0.0701 0.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1405 -79.3826 -82.6906 -6.7182 -19.2231 -8.8780

JOB |

Energies

Energy Value Units
SCF Done: -723.999604318 Eh
Zero-point correction 0.247554 Eh
Thermal correction to Energy 0.264560 Eh
Thermal correction to Enthalpy 0.265504 Eh
Thermal correction to Gibbs Free Energy 0.198840 Eh
Sum of electronic and zero-point Energies -723.752050 Eh
Sum of electronic and thermal Energies -723.735044 Eh
Sum of electronic and thermal Enthalpies -723.734100 Eh
Sum of electronic and thermal Free Energies -723.800764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -0.2937 0.0928 0.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6641 -78.8641 -84.6821 -5.2535 18.9691 9.7237

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