GENERAL INFO

Title: 000084904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54593
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: -723.951242365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.2821 0.0004 0.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3156 -71.8692 -93.1299 0.0306 13.6034 -0.0477

JOB |

Energies

Energy Value Units
SCF Done: -723.951251698 Eh
Zero-point correction 0.244837 Eh
Thermal correction to Energy 0.262260 Eh
Thermal correction to Enthalpy 0.263204 Eh
Thermal correction to Gibbs Free Energy 0.198104 Eh
Sum of electronic and zero-point Energies -723.706414 Eh
Sum of electronic and thermal Energies -723.688992 Eh
Sum of electronic and thermal Enthalpies -723.688048 Eh
Sum of electronic and thermal Free Energies -723.753148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.2824 -0.0004 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1811 -71.8797 -95.2636 -0.0054 -12.2900 -0.0083

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