GENERAL INFO

Title: 000240622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.52721979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 -0.7661 0.3591 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4832 -79.7172 -89.5186 -8.9185 -14.8311 -4.9337

JOB |

Energies

Energy Value Units
SCF Done: -1072.52722105 Eh
Zero-point correction 0.189615 Eh
Thermal correction to Energy 0.204113 Eh
Thermal correction to Enthalpy 0.205057 Eh
Thermal correction to Gibbs Free Energy 0.146571 Eh
Sum of electronic and zero-point Energies -1072.337606 Eh
Sum of electronic and thermal Energies -1072.323108 Eh
Sum of electronic and thermal Enthalpies -1072.322164 Eh
Sum of electronic and thermal Free Energies -1072.380650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5970 0.9356 -0.3825 1.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4238 -78.2417 -88.8732 8.1493 14.5276 -3.7762

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