GENERAL INFO

Title: 000178390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -722.675580716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 1.0044 1.9421 2.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3964 -79.0189 -82.1864 -13.9590 -1.9418 2.3924

JOB |

Energies

Energy Value Units
SCF Done: -722.675559903 Eh
Zero-point correction 0.225415 Eh
Thermal correction to Energy 0.239838 Eh
Thermal correction to Enthalpy 0.240782 Eh
Thermal correction to Gibbs Free Energy 0.182471 Eh
Sum of electronic and zero-point Energies -722.450145 Eh
Sum of electronic and thermal Energies -722.435722 Eh
Sum of electronic and thermal Enthalpies -722.434777 Eh
Sum of electronic and thermal Free Energies -722.493089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 -0.0101 -2.1484 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3460 -81.9325 -79.9749 11.9975 -9.6185 -2.0580

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