GENERAL INFO

Title: 000068491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43458
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: -1952.03583814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2923 2.7199 0.9721 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0237 -101.4251 -104.4730 -11.9230 -7.3663 -3.1274

JOB |

Energies

Energy Value Units
SCF Done: -1952.03584898 Eh
Zero-point correction 0.143226 Eh
Thermal correction to Energy 0.158269 Eh
Thermal correction to Enthalpy 0.159214 Eh
Thermal correction to Gibbs Free Energy 0.097851 Eh
Sum of electronic and zero-point Energies -1951.892623 Eh
Sum of electronic and thermal Energies -1951.877580 Eh
Sum of electronic and thermal Enthalpies -1951.876635 Eh
Sum of electronic and thermal Free Energies -1951.937998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3139 -2.8704 -0.2171 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6508 -104.2042 -101.5951 -15.3720 1.5928 3.4880

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