GENERAL INFO

Title: 000239668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO4
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: -1147.60482838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0116 0.9791 0.8527 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5025 -95.2616 -93.6641 4.1494 4.4041 -4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1147.60485253 Eh
Zero-point correction 0.189743 Eh
Thermal correction to Energy 0.206436 Eh
Thermal correction to Enthalpy 0.207380 Eh
Thermal correction to Gibbs Free Energy 0.141194 Eh
Sum of electronic and zero-point Energies -1147.415110 Eh
Sum of electronic and thermal Energies -1147.398417 Eh
Sum of electronic and thermal Enthalpies -1147.397472 Eh
Sum of electronic and thermal Free Energies -1147.463659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9642 -1.2999 0.2990 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1375 -98.3687 -90.4899 -4.4887 1.7644 2.3620

Report data Creative Commons License
This HTML file Creative Commons License