GENERAL INFO

Title: 000158722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 O 5
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: -1220.40139907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3791 -2.9950 -1.3510 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6842 -104.5640 -98.4429 9.1206 -8.4588 3.0680

JOB |

Energies

Energy Value Units
SCF Done: -1220.40138020 Eh
Zero-point correction 0.151261 Eh
Thermal correction to Energy 0.166484 Eh
Thermal correction to Enthalpy 0.167429 Eh
Thermal correction to Gibbs Free Energy 0.107909 Eh
Sum of electronic and zero-point Energies -1220.250119 Eh
Sum of electronic and thermal Energies -1220.234896 Eh
Sum of electronic and thermal Enthalpies -1220.233952 Eh
Sum of electronic and thermal Free Energies -1220.293471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 -3.3125 1.2745 5.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1046 -105.5509 -98.8291 -8.6757 -7.6069 -3.8019

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