GENERAL INFO

Title: 000070998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 1 O 4
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: -1104.86903459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9955 2.5912 0.0015 3.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1649 -88.8221 -83.3944 -1.2630 0.0097 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1104.86906203 Eh
Zero-point correction 0.099514 Eh
Thermal correction to Energy 0.110712 Eh
Thermal correction to Enthalpy 0.111656 Eh
Thermal correction to Gibbs Free Energy 0.060784 Eh
Sum of electronic and zero-point Energies -1104.769548 Eh
Sum of electronic and thermal Energies -1104.758350 Eh
Sum of electronic and thermal Enthalpies -1104.757406 Eh
Sum of electronic and thermal Free Energies -1104.808278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7235 -2.7797 0.0015 3.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7897 -88.6465 -83.3941 -4.7019 -0.0093 -0.0039

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