GENERAL INFO

Title: 000095344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 O 3
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: -919.090574401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 0.0733 -3.0525 4.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9325 -67.5853 -65.1469 0.4834 1.6261 1.0673

JOB |

Energies

Energy Value Units
SCF Done: -919.090562107 Eh
Zero-point correction 0.142357 Eh
Thermal correction to Energy 0.154131 Eh
Thermal correction to Enthalpy 0.155075 Eh
Thermal correction to Gibbs Free Energy 0.101879 Eh
Sum of electronic and zero-point Energies -918.948205 Eh
Sum of electronic and thermal Energies -918.936431 Eh
Sum of electronic and thermal Enthalpies -918.935487 Eh
Sum of electronic and thermal Free Energies -918.988683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7857 3.3021 0.4570 4.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0300 -64.4409 -66.9925 1.2171 0.8886 1.7863

Report data Creative Commons License
This HTML file Creative Commons License