GENERAL INFO

Title: 000001488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1492.63953191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9237 4.1103 0.2075 5.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1172 -96.3007 -95.3858 8.9776 0.5052 1.4751

JOB |

Energies

Energy Value Units
SCF Done: -1492.63952504 Eh
Zero-point correction 0.151497 Eh
Thermal correction to Energy 0.165901 Eh
Thermal correction to Enthalpy 0.166845 Eh
Thermal correction to Gibbs Free Energy 0.106885 Eh
Sum of electronic and zero-point Energies -1492.488028 Eh
Sum of electronic and thermal Energies -1492.473624 Eh
Sum of electronic and thermal Enthalpies -1492.472680 Eh
Sum of electronic and thermal Free Energies -1492.532640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9394 -4.1032 -0.1058 5.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9066 -94.6924 -95.4784 11.0708 0.5946 -0.7766

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