GENERAL INFO

Title: 000001489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/860
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: -1531.91438705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5535 4.0019 -0.2459 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0512 -103.7937 -101.9416 -8.3780 0.2671 -0.0658

JOB |

Energies

Energy Value Units
SCF Done: -1531.91442164 Eh
Zero-point correction 0.180428 Eh
Thermal correction to Energy 0.195793 Eh
Thermal correction to Enthalpy 0.196737 Eh
Thermal correction to Gibbs Free Energy 0.133994 Eh
Sum of electronic and zero-point Energies -1531.733994 Eh
Sum of electronic and thermal Energies -1531.718629 Eh
Sum of electronic and thermal Enthalpies -1531.717685 Eh
Sum of electronic and thermal Free Energies -1531.780428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6531 -3.9443 -0.0059 4.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4241 -103.1400 -101.9487 10.3547 0.0983 -0.1097

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