GENERAL INFO

Title: 000153800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98051
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: -723.959940698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7004 -2.4648 0.0034 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4207 -84.6913 -79.5559 2.6837 0.4316 -7.4492

JOB |

Energies

Energy Value Units
SCF Done: -723.959899162 Eh
Zero-point correction 0.245640 Eh
Thermal correction to Energy 0.262933 Eh
Thermal correction to Enthalpy 0.263877 Eh
Thermal correction to Gibbs Free Energy 0.198184 Eh
Sum of electronic and zero-point Energies -723.714260 Eh
Sum of electronic and thermal Energies -723.696966 Eh
Sum of electronic and thermal Enthalpies -723.696022 Eh
Sum of electronic and thermal Free Energies -723.761715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9296 -1.7302 1.6455 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7139 -73.6858 -89.0571 -1.6410 2.6442 2.3915

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