GENERAL INFO

Title: 000202801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 3
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: -1531.91498206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9323 2.9485 0.0815 4.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5995 -91.8470 -108.2714 0.8368 -0.5907 1.5052

JOB |

Energies

Energy Value Units
SCF Done: -1531.91501153 Eh
Zero-point correction 0.180342 Eh
Thermal correction to Energy 0.195689 Eh
Thermal correction to Enthalpy 0.196633 Eh
Thermal correction to Gibbs Free Energy 0.134936 Eh
Sum of electronic and zero-point Energies -1531.734669 Eh
Sum of electronic and thermal Energies -1531.719322 Eh
Sum of electronic and thermal Enthalpies -1531.718378 Eh
Sum of electronic and thermal Free Energies -1531.780075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0309 -2.4776 -1.4040 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6391 -93.3499 -106.0946 1.7788 2.0506 5.7597

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