GENERAL INFO

Title: 000032110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1684.14234081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4081 2.0977 -1.5067 2.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6233 -125.4795 -113.6890 -2.9976 -2.6556 -6.1295

JOB |

Energies

Energy Value Units
SCF Done: -1684.14235178 Eh
Zero-point correction 0.203137 Eh
Thermal correction to Energy 0.220339 Eh
Thermal correction to Enthalpy 0.221283 Eh
Thermal correction to Gibbs Free Energy 0.155363 Eh
Sum of electronic and zero-point Energies -1683.939215 Eh
Sum of electronic and thermal Energies -1683.922013 Eh
Sum of electronic and thermal Enthalpies -1683.921068 Eh
Sum of electronic and thermal Free Energies -1683.986989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 1.7556 1.9053 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7177 -126.5853 -111.7608 3.5183 -1.1801 3.6479

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