GENERAL INFO

Title: 000271618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.146620004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0926 -0.2118 0.6746 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4216 -66.8466 -83.6824 -0.5595 3.1058 0.9758

JOB |

Energies

Energy Value Units
SCF Done: -958.146640131 Eh
Zero-point correction 0.156363 Eh
Thermal correction to Energy 0.168589 Eh
Thermal correction to Enthalpy 0.169533 Eh
Thermal correction to Gibbs Free Energy 0.115534 Eh
Sum of electronic and zero-point Energies -957.990278 Eh
Sum of electronic and thermal Energies -957.978052 Eh
Sum of electronic and thermal Enthalpies -957.977107 Eh
Sum of electronic and thermal Free Energies -958.031107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0487 0.1625 -0.8636 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4874 -66.9881 -83.9897 0.2177 -2.5649 1.9140

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