GENERAL INFO

Title: 000228729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO3
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: -958.319012858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9245 1.8218 -1.2370 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7928 -75.0613 -74.9791 -2.3693 4.0294 -3.3315

JOB |

Energies

Energy Value Units
SCF Done: -958.319006395 Eh
Zero-point correction 0.170948 Eh
Thermal correction to Energy 0.183903 Eh
Thermal correction to Enthalpy 0.184847 Eh
Thermal correction to Gibbs Free Energy 0.128697 Eh
Sum of electronic and zero-point Energies -958.148059 Eh
Sum of electronic and thermal Energies -958.135103 Eh
Sum of electronic and thermal Enthalpies -958.134159 Eh
Sum of electronic and thermal Free Energies -958.190309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 -1.2885 -1.5887 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6160 -76.2095 -72.2766 -0.2693 -4.1920 3.4281

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