GENERAL INFO

Title: 000049099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1281.34816021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1772 1.1553 0.7436 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2157 -72.1591 -64.4134 3.5959 -2.5147 -0.5528

JOB |

Energies

Energy Value Units
SCF Done: -1281.34815980 Eh
Zero-point correction 0.114751 Eh
Thermal correction to Energy 0.125532 Eh
Thermal correction to Enthalpy 0.126476 Eh
Thermal correction to Gibbs Free Energy 0.075461 Eh
Sum of electronic and zero-point Energies -1281.233409 Eh
Sum of electronic and thermal Energies -1281.222628 Eh
Sum of electronic and thermal Enthalpies -1281.221684 Eh
Sum of electronic and thermal Free Energies -1281.272699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1725 1.1776 0.7221 2.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8128 -72.2937 -64.3475 4.1261 -2.0700 -0.5712

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