GENERAL INFO

Title: 000148027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 2 N 1 O 1
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: -1128.79089794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7600 -0.7929 -0.1065 2.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4620 -49.8706 -50.5002 -4.7972 -4.3770 -0.1524

JOB |

Energies

Energy Value Units
SCF Done: -1128.79088848 Eh
Zero-point correction 0.074640 Eh
Thermal correction to Energy 0.082451 Eh
Thermal correction to Enthalpy 0.083396 Eh
Thermal correction to Gibbs Free Energy 0.041178 Eh
Sum of electronic and zero-point Energies -1128.716249 Eh
Sum of electronic and thermal Energies -1128.708437 Eh
Sum of electronic and thermal Enthalpies -1128.707493 Eh
Sum of electronic and thermal Free Energies -1128.749710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 0.6252 0.0228 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1769 -50.5111 -50.7895 4.6341 4.3346 -0.5527

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