GENERAL INFO

Title: 000257952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.332606065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 1.0958 -1.0027 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5261 -79.0025 -86.6320 -15.6104 2.3267 1.5831

JOB |

Energies

Energy Value Units
SCF Done: -997.332620760 Eh
Zero-point correction 0.184681 Eh
Thermal correction to Energy 0.197741 Eh
Thermal correction to Enthalpy 0.198686 Eh
Thermal correction to Gibbs Free Energy 0.143274 Eh
Sum of electronic and zero-point Energies -997.147940 Eh
Sum of electronic and thermal Energies -997.134879 Eh
Sum of electronic and thermal Enthalpies -997.133935 Eh
Sum of electronic and thermal Free Energies -997.189347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8709 1.2049 0.7877 1.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9195 -78.2631 -85.7217 15.5620 0.3729 -1.5215

Report data Creative Commons License
This HTML file Creative Commons License