GENERAL INFO

Title: 000056194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 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: -1721.19874504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6310 -0.9645 1.9176 4.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0521 -130.1494 -121.1743 -5.1926 3.8369 0.5110

JOB |

Energies

Energy Value Units
SCF Done: -1721.19876578 Eh
Zero-point correction 0.283202 Eh
Thermal correction to Energy 0.304888 Eh
Thermal correction to Enthalpy 0.305832 Eh
Thermal correction to Gibbs Free Energy 0.225066 Eh
Sum of electronic and zero-point Energies -1720.915563 Eh
Sum of electronic and thermal Energies -1720.893878 Eh
Sum of electronic and thermal Enthalpies -1720.892933 Eh
Sum of electronic and thermal Free Energies -1720.973700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5962 -1.0987 -1.9111 4.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7497 -129.7094 -121.4897 5.6994 4.5363 -0.3787

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