GENERAL INFO

Title: 000069901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 3 O 3
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: -1952.03235148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8354 1.2128 -1.0291 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2196 -107.4698 -106.9241 1.8029 0.6519 -6.1788

JOB |

Energies

Energy Value Units
SCF Done: -1952.03235530 Eh
Zero-point correction 0.142474 Eh
Thermal correction to Energy 0.157742 Eh
Thermal correction to Enthalpy 0.158686 Eh
Thermal correction to Gibbs Free Energy 0.095972 Eh
Sum of electronic and zero-point Energies -1951.889881 Eh
Sum of electronic and thermal Energies -1951.874613 Eh
Sum of electronic and thermal Enthalpies -1951.873669 Eh
Sum of electronic and thermal Free Energies -1951.936383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8250 1.3191 0.8983 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7769 -106.1504 -108.2197 -2.1798 0.6563 6.0773

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