GENERAL INFO

Title: 000065582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -1088.35352537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 0.9531 -0.0002 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5651 -41.7189 -42.3857 -4.1244 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1088.35348806 Eh
Zero-point correction 0.024472 Eh
Thermal correction to Energy 0.029969 Eh
Thermal correction to Enthalpy 0.030913 Eh
Thermal correction to Gibbs Free Energy -0.005453 Eh
Sum of electronic and zero-point Energies -1088.329017 Eh
Sum of electronic and thermal Energies -1088.323519 Eh
Sum of electronic and thermal Enthalpies -1088.322575 Eh
Sum of electronic and thermal Free Energies -1088.358941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 -1.1536 -0.0002 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7261 -39.4125 -42.3858 -5.3509 -0.0003 0.0002

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