GENERAL INFO

Title: 000007162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1991.28896029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8491 2.5388 -0.2505 3.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3522 -119.7480 -113.4485 -14.8501 1.3245 0.4951

JOB |

Energies

Energy Value Units
SCF Done: -1991.28894423 Eh
Zero-point correction 0.170687 Eh
Thermal correction to Energy 0.187445 Eh
Thermal correction to Enthalpy 0.188389 Eh
Thermal correction to Gibbs Free Energy 0.121425 Eh
Sum of electronic and zero-point Energies -1991.118257 Eh
Sum of electronic and thermal Energies -1991.101500 Eh
Sum of electronic and thermal Enthalpies -1991.100555 Eh
Sum of electronic and thermal Free Energies -1991.167519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8293 -2.5732 -0.0111 3.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5565 -119.5337 -113.4113 -16.3373 -0.0671 -0.0812

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