GENERAL INFO

Title: 000024995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16527
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: -1281.34339519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7209 -0.2635 0.3738 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1655 -62.3465 -67.5216 -5.6927 -3.4615 -1.7505

JOB |

Energies

Energy Value Units
SCF Done: -1281.34336531 Eh
Zero-point correction 0.114634 Eh
Thermal correction to Energy 0.125202 Eh
Thermal correction to Enthalpy 0.126146 Eh
Thermal correction to Gibbs Free Energy 0.076512 Eh
Sum of electronic and zero-point Energies -1281.228731 Eh
Sum of electronic and thermal Energies -1281.218163 Eh
Sum of electronic and thermal Enthalpies -1281.217219 Eh
Sum of electronic and thermal Free Energies -1281.266853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7496 0.1989 0.1160 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9123 -67.8272 -62.0438 -3.8282 4.8594 2.2418

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