GENERAL INFO

Title: 000000417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -991.859319560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 -2.9657 0.1799 3.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3534 -71.7166 -70.6271 1.7700 2.7359 0.1247

JOB |

Energies

Energy Value Units
SCF Done: -991.859315058 Eh
Zero-point correction 0.102121 Eh
Thermal correction to Energy 0.113478 Eh
Thermal correction to Enthalpy 0.114422 Eh
Thermal correction to Gibbs Free Energy 0.062542 Eh
Sum of electronic and zero-point Energies -991.757194 Eh
Sum of electronic and thermal Energies -991.745837 Eh
Sum of electronic and thermal Enthalpies -991.744893 Eh
Sum of electronic and thermal Free Energies -991.796773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2278 -2.9097 -0.0864 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1455 -70.4305 -70.6724 -1.3216 2.7489 -0.2050

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