GENERAL INFO

Title: 000005116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2 O 3
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: -1798.31408503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9209 -0.0072 5.4864 5.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0861 -139.5756 -142.9926 -4.2272 8.8893 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1798.31412706 Eh
Zero-point correction 0.304221 Eh
Thermal correction to Energy 0.325214 Eh
Thermal correction to Enthalpy 0.326158 Eh
Thermal correction to Gibbs Free Energy 0.252031 Eh
Sum of electronic and zero-point Energies -1798.009906 Eh
Sum of electronic and thermal Energies -1797.988913 Eh
Sum of electronic and thermal Enthalpies -1797.987969 Eh
Sum of electronic and thermal Free Energies -1798.062096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3497 5.3100 0.2691 5.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1456 -140.6726 -139.4147 -7.6062 3.9649 -0.8708

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