GENERAL INFO

Title: 000185419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111100
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: -723.875329278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4967 -5.5859 -0.3060 5.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3688 -95.3549 -90.8256 4.0807 4.2145 -3.9792

JOB |

Energies

Energy Value Units
SCF Done: -723.875307791 Eh
Zero-point correction 0.245653 Eh
Thermal correction to Energy 0.262151 Eh
Thermal correction to Enthalpy 0.263095 Eh
Thermal correction to Gibbs Free Energy 0.197230 Eh
Sum of electronic and zero-point Energies -723.629655 Eh
Sum of electronic and thermal Energies -723.613157 Eh
Sum of electronic and thermal Enthalpies -723.612213 Eh
Sum of electronic and thermal Free Energies -723.678078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -5.3057 -1.7669 5.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9057 -98.0610 -88.4948 -5.5470 3.3848 0.6948

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