GENERAL INFO

Title: 000074810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1033.25612544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 6.1180 0.2217 6.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4368 -86.6260 -88.4406 0.0091 -0.0067 0.1509

JOB |

Energies

Energy Value Units
SCF Done: -1033.25615144 Eh
Zero-point correction 0.160739 Eh
Thermal correction to Energy 0.173188 Eh
Thermal correction to Enthalpy 0.174133 Eh
Thermal correction to Gibbs Free Energy 0.121641 Eh
Sum of electronic and zero-point Energies -1033.095412 Eh
Sum of electronic and thermal Energies -1033.082963 Eh
Sum of electronic and thermal Enthalpies -1033.082019 Eh
Sum of electronic and thermal Free Energies -1033.134511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -6.0441 -0.9720 6.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4374 -84.4864 -88.5893 -0.0363 0.0193 -0.1160

Report data Creative Commons License
This HTML file Creative Commons License