GENERAL INFO

Title: 000024092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 O 1
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: -807.980888151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1973 -0.0512 1.6993 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3158 -61.6366 -64.6925 0.1588 0.7105 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -807.980889499 Eh
Zero-point correction 0.161189 Eh
Thermal correction to Energy 0.172779 Eh
Thermal correction to Enthalpy 0.173723 Eh
Thermal correction to Gibbs Free Energy 0.123683 Eh
Sum of electronic and zero-point Energies -807.819700 Eh
Sum of electronic and thermal Energies -807.808111 Eh
Sum of electronic and thermal Enthalpies -807.807167 Eh
Sum of electronic and thermal Free Energies -807.857207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2134 0.0038 -1.6791 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0047 -61.6400 -64.6261 0.0087 0.2699 0.0037

Report data Creative Commons License
This HTML file Creative Commons License