GENERAL INFO

Title: 000293759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO3
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: -1071.33424348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8934 3.7246 0.1495 6.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3557 -86.1737 -88.7907 19.6677 3.4158 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -1071.33420192 Eh
Zero-point correction 0.165927 Eh
Thermal correction to Energy 0.179814 Eh
Thermal correction to Enthalpy 0.180758 Eh
Thermal correction to Gibbs Free Energy 0.122724 Eh
Sum of electronic and zero-point Energies -1071.168275 Eh
Sum of electronic and thermal Energies -1071.154388 Eh
Sum of electronic and thermal Enthalpies -1071.153444 Eh
Sum of electronic and thermal Free Energies -1071.211478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0881 3.3756 0.4151 6.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2761 -88.2119 -88.3831 22.5857 1.8818 -0.6451

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