GENERAL INFO

Title: 000189811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 7
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: -1103.99555639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9629 1.3685 1.8345 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9607 -127.3649 -132.0565 -2.2472 3.3904 -6.4950

JOB |

Energies

Energy Value Units
SCF Done: -1103.99557718 Eh
Zero-point correction 0.326946 Eh
Thermal correction to Energy 0.348856 Eh
Thermal correction to Enthalpy 0.349801 Eh
Thermal correction to Gibbs Free Energy 0.274493 Eh
Sum of electronic and zero-point Energies -1103.668631 Eh
Sum of electronic and thermal Energies -1103.646721 Eh
Sum of electronic and thermal Enthalpies -1103.645777 Eh
Sum of electronic and thermal Free Energies -1103.721084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3917 -0.9108 -1.5954 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4898 -125.0033 -128.2995 12.0447 -2.8243 -8.4032

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