GENERAL INFO

Title: 000100421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1071.55851129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7427 1.4759 -0.0003 1.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6887 -93.9620 -81.4423 2.4526 -0.0029 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1071.55850890 Eh
Zero-point correction 0.180005 Eh
Thermal correction to Energy 0.194342 Eh
Thermal correction to Enthalpy 0.195286 Eh
Thermal correction to Gibbs Free Energy 0.136819 Eh
Sum of electronic and zero-point Energies -1071.378504 Eh
Sum of electronic and thermal Energies -1071.364167 Eh
Sum of electronic and thermal Enthalpies -1071.363223 Eh
Sum of electronic and thermal Free Energies -1071.421690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 -1.4957 0.0003 1.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6856 -93.5362 -81.4423 -1.2685 0.0021 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License