GENERAL INFO

Title: 000086690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 3 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: -1953.44700946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7900 -3.6819 -0.6002 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8087 -103.0391 -107.5310 -2.6259 -2.2476 -2.8579

JOB |

Energies

Energy Value Units
SCF Done: -1953.44704103 Eh
Zero-point correction 0.177702 Eh
Thermal correction to Energy 0.195119 Eh
Thermal correction to Enthalpy 0.196063 Eh
Thermal correction to Gibbs Free Energy 0.128790 Eh
Sum of electronic and zero-point Energies -1953.269339 Eh
Sum of electronic and thermal Energies -1953.251922 Eh
Sum of electronic and thermal Enthalpies -1953.250978 Eh
Sum of electronic and thermal Free Energies -1953.318251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2347 2.3966 -0.9561 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2586 -95.7766 -107.8765 -3.3476 1.5350 0.7729

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