GENERAL INFO

Title: 000094614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61648
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: -723.746777754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6522 -0.6756 3.0201 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5569 -88.7687 -84.3232 9.8174 0.9298 0.8521

JOB |

Energies

Energy Value Units
SCF Done: -723.746818731 Eh
Zero-point correction 0.240543 Eh
Thermal correction to Energy 0.257125 Eh
Thermal correction to Enthalpy 0.258070 Eh
Thermal correction to Gibbs Free Energy 0.197693 Eh
Sum of electronic and zero-point Energies -723.506276 Eh
Sum of electronic and thermal Energies -723.489693 Eh
Sum of electronic and thermal Enthalpies -723.488749 Eh
Sum of electronic and thermal Free Energies -723.549126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3378 -0.0110 3.2427 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5346 -86.2986 -85.3896 8.9695 -0.6857 1.2708

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