GENERAL INFO

Title: 000083805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 2 N 6 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: -2017.20014789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.1083 -0.0025 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4986 -160.3290 -169.1836 0.0023 -3.3554 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -2017.20014653 Eh
Zero-point correction 0.340298 Eh
Thermal correction to Energy 0.365955 Eh
Thermal correction to Enthalpy 0.366899 Eh
Thermal correction to Gibbs Free Energy 0.277762 Eh
Sum of electronic and zero-point Energies -2016.859848 Eh
Sum of electronic and thermal Energies -2016.834191 Eh
Sum of electronic and thermal Enthalpies -2016.833247 Eh
Sum of electronic and thermal Free Energies -2016.922385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.1082 0.0012 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4588 -158.6714 -169.2232 -0.0011 -3.5953 -0.0059

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