GENERAL INFO

Title: 000297218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClO4
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: -1071.54645369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9553 -0.8993 -1.0371 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7398 -78.5089 -84.8547 -3.9316 4.0687 -10.8743

JOB |

Energies

Energy Value Units
SCF Done: -1071.54644031 Eh
Zero-point correction 0.181032 Eh
Thermal correction to Energy 0.195897 Eh
Thermal correction to Enthalpy 0.196841 Eh
Thermal correction to Gibbs Free Energy 0.137329 Eh
Sum of electronic and zero-point Energies -1071.365409 Eh
Sum of electronic and thermal Energies -1071.350544 Eh
Sum of electronic and thermal Enthalpies -1071.349599 Eh
Sum of electronic and thermal Free Energies -1071.409111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9965 0.7263 1.0933 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7491 -76.2443 -86.9471 4.3396 -3.5658 -9.7718

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