GENERAL INFO

Title: 000090686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -961.498794022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6671 2.4665 0.0141 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3427 -84.2968 -86.2367 -7.0377 -0.0515 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -961.498781519 Eh
Zero-point correction 0.208976 Eh
Thermal correction to Energy 0.221651 Eh
Thermal correction to Enthalpy 0.222595 Eh
Thermal correction to Gibbs Free Energy 0.168196 Eh
Sum of electronic and zero-point Energies -961.289805 Eh
Sum of electronic and thermal Energies -961.277131 Eh
Sum of electronic and thermal Enthalpies -961.276187 Eh
Sum of electronic and thermal Free Energies -961.330585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6052 -2.4825 -0.0022 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3723 -84.3586 -86.2368 7.5123 0.0063 0.0428

Report data Creative Commons License
This HTML file Creative Commons License