GENERAL INFO

Title: 000169517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1223.79644614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4386 -1.9444 2.3372 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9756 -108.0858 -110.9338 -7.5659 -4.4016 -0.8057

JOB |

Energies

Energy Value Units
SCF Done: -1223.79643308 Eh
Zero-point correction 0.205714 Eh
Thermal correction to Energy 0.221724 Eh
Thermal correction to Enthalpy 0.222668 Eh
Thermal correction to Gibbs Free Energy 0.159736 Eh
Sum of electronic and zero-point Energies -1223.590719 Eh
Sum of electronic and thermal Energies -1223.574710 Eh
Sum of electronic and thermal Enthalpies -1223.573765 Eh
Sum of electronic and thermal Free Energies -1223.636697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2890 -3.0857 -1.0120 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4380 -107.9621 -110.3978 2.3791 -8.3692 -0.7817

Report data Creative Commons License
This HTML file Creative Commons License