GENERAL INFO

Title: 000088220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56647
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: -723.973140998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2397 0.0006 0.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3384 -83.3214 -92.2730 0.0136 -4.9764 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -723.973140891 Eh
Zero-point correction 0.244789 Eh
Thermal correction to Energy 0.261983 Eh
Thermal correction to Enthalpy 0.262927 Eh
Thermal correction to Gibbs Free Energy 0.198267 Eh
Sum of electronic and zero-point Energies -723.728352 Eh
Sum of electronic and thermal Energies -723.711158 Eh
Sum of electronic and thermal Enthalpies -723.710213 Eh
Sum of electronic and thermal Free Energies -723.774874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.2397 0.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2215 -92.3900 -83.4532 4.5589 0.0006 -0.0010

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