GENERAL INFO

Title: 000005173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2876
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: -723.881389672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 3.9749 0.0955 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8491 -86.6215 -80.7308 0.4952 -21.6444 -0.1053

JOB |

Energies

Energy Value Units
SCF Done: -723.881302065 Eh
Zero-point correction 0.244852 Eh
Thermal correction to Energy 0.261642 Eh
Thermal correction to Enthalpy 0.262586 Eh
Thermal correction to Gibbs Free Energy 0.196635 Eh
Sum of electronic and zero-point Energies -723.636450 Eh
Sum of electronic and thermal Energies -723.619660 Eh
Sum of electronic and thermal Enthalpies -723.618716 Eh
Sum of electronic and thermal Free Energies -723.684667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 -3.9762 -0.0122 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4603 -86.0865 -84.1177 -0.0670 21.7067 0.0121

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