GENERAL INFO

Title: 000095791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2 N 2 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: -1300.75652361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4666 0.0989 0.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4722 -85.2575 -71.2845 -0.0068 -0.0059 1.5495

JOB |

Energies

Energy Value Units
SCF Done: -1300.75643751 Eh
Zero-point correction 0.156291 Eh
Thermal correction to Energy 0.168265 Eh
Thermal correction to Enthalpy 0.169209 Eh
Thermal correction to Gibbs Free Energy 0.113188 Eh
Sum of electronic and zero-point Energies -1300.600147 Eh
Sum of electronic and thermal Energies -1300.588173 Eh
Sum of electronic and thermal Enthalpies -1300.587229 Eh
Sum of electronic and thermal Free Energies -1300.643249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4461 -0.1699 0.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4749 -85.1021 -71.1729 -0.0002 -0.0063 0.6333

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