GENERAL INFO

Title: 000049098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 2 N 1 O 2
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: -1320.60536578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5672 1.0430 0.9068 2.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7925 -79.2354 -70.8235 2.8240 -2.8535 -0.8358

JOB |

Energies

Energy Value Units
SCF Done: -1320.60535898 Eh
Zero-point correction 0.142768 Eh
Thermal correction to Energy 0.154814 Eh
Thermal correction to Enthalpy 0.155758 Eh
Thermal correction to Gibbs Free Energy 0.101422 Eh
Sum of electronic and zero-point Energies -1320.462591 Eh
Sum of electronic and thermal Energies -1320.450545 Eh
Sum of electronic and thermal Enthalpies -1320.449601 Eh
Sum of electronic and thermal Free Energies -1320.503937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 1.1189 0.8333 2.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9720 -79.4441 -70.6675 3.1821 -2.3897 -0.6820

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