GENERAL INFO

Title: 000095020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1033.53538131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8101 -0.9210 1.9942 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0037 -86.6362 -79.7558 -3.1995 10.6928 -6.0940

JOB |

Energies

Energy Value Units
SCF Done: -1033.53532118 Eh
Zero-point correction 0.174645 Eh
Thermal correction to Energy 0.188481 Eh
Thermal correction to Enthalpy 0.189425 Eh
Thermal correction to Gibbs Free Energy 0.129955 Eh
Sum of electronic and zero-point Energies -1033.360676 Eh
Sum of electronic and thermal Energies -1033.346840 Eh
Sum of electronic and thermal Enthalpies -1033.345896 Eh
Sum of electronic and thermal Free Energies -1033.405367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 0.6731 -2.1371 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8104 -88.6800 -78.7796 0.7907 -10.4289 -3.7623

Report data Creative Commons License
This HTML file Creative Commons License