GENERAL INFO

Title: 000072865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -922.247332417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3683 -2.5028 0.4769 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8002 -76.0105 -79.5366 -7.9754 1.7915 -1.1395

JOB |

Energies

Energy Value Units
SCF Done: -922.247319332 Eh
Zero-point correction 0.181210 Eh
Thermal correction to Energy 0.193291 Eh
Thermal correction to Enthalpy 0.194235 Eh
Thermal correction to Gibbs Free Energy 0.142114 Eh
Sum of electronic and zero-point Energies -922.066109 Eh
Sum of electronic and thermal Energies -922.054029 Eh
Sum of electronic and thermal Enthalpies -922.053085 Eh
Sum of electronic and thermal Free Energies -922.105205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3646 -2.5374 -0.2367 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6020 -76.1385 -79.5968 8.8870 0.7700 1.4336

Report data Creative Commons License
This HTML file Creative Commons License