GENERAL INFO

Title: 000096043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1417.48847454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7680 5.4676 -0.1491 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8650 -87.4300 -90.3392 15.4294 0.7893 -2.7979

JOB |

Energies

Energy Value Units
SCF Done: -1417.48846527 Eh
Zero-point correction 0.146515 Eh
Thermal correction to Energy 0.159826 Eh
Thermal correction to Enthalpy 0.160770 Eh
Thermal correction to Gibbs Free Energy 0.104204 Eh
Sum of electronic and zero-point Energies -1417.341950 Eh
Sum of electronic and thermal Energies -1417.328639 Eh
Sum of electronic and thermal Enthalpies -1417.327695 Eh
Sum of electronic and thermal Free Energies -1417.384261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7645 -5.4524 0.4502 5.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8086 -84.9145 -90.2991 17.8158 -2.2051 0.4154

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