GENERAL INFO

Title: 000079209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 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: -1456.76306806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6256 -4.4648 0.7532 4.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7764 -97.5746 -94.9191 -5.0446 1.3802 5.7554

JOB |

Energies

Energy Value Units
SCF Done: -1456.76305834 Eh
Zero-point correction 0.175508 Eh
Thermal correction to Energy 0.189996 Eh
Thermal correction to Enthalpy 0.190940 Eh
Thermal correction to Gibbs Free Energy 0.131244 Eh
Sum of electronic and zero-point Energies -1456.587550 Eh
Sum of electronic and thermal Energies -1456.573063 Eh
Sum of electronic and thermal Enthalpies -1456.572118 Eh
Sum of electronic and thermal Free Energies -1456.631815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 4.5066 0.6452 4.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2036 -95.2440 -94.7169 -3.5680 -0.6985 -5.8051

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