GENERAL INFO

Title: 000022098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 O 7
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: -1831.29542035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5319 -4.3522 0.1889 5.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9599 -111.8680 -124.2828 0.4427 1.7256 5.8455

JOB |

Energies

Energy Value Units
SCF Done: -1831.29540590 Eh
Zero-point correction 0.172082 Eh
Thermal correction to Energy 0.191580 Eh
Thermal correction to Enthalpy 0.192524 Eh
Thermal correction to Gibbs Free Energy 0.120164 Eh
Sum of electronic and zero-point Energies -1831.123324 Eh
Sum of electronic and thermal Energies -1831.103826 Eh
Sum of electronic and thermal Enthalpies -1831.102882 Eh
Sum of electronic and thermal Free Energies -1831.175242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 4.2885 0.3961 5.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8640 -113.8963 -122.5568 -1.8916 -1.9720 7.4178

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