GENERAL INFO

Title: 000279468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2NO4
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: -1816.96915760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7698 -1.0107 -1.5187 2.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0216 -158.5901 -125.4838 5.8122 -7.7577 -9.5401

JOB |

Energies

Energy Value Units
SCF Done: -1816.96919300 Eh
Zero-point correction 0.269575 Eh
Thermal correction to Energy 0.291007 Eh
Thermal correction to Enthalpy 0.291951 Eh
Thermal correction to Gibbs Free Energy 0.214245 Eh
Sum of electronic and zero-point Energies -1816.699618 Eh
Sum of electronic and thermal Energies -1816.678186 Eh
Sum of electronic and thermal Enthalpies -1816.677242 Eh
Sum of electronic and thermal Free Energies -1816.754948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 0.8489 -1.5736 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3134 -157.0055 -126.3566 6.9983 7.9898 11.5085

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