GENERAL INFO

Title: 000095436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.132428279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 1.1269 2.1906 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9224 -73.9428 -81.4621 -6.8400 -5.7296 -1.1037

JOB |

Energies

Energy Value Units
SCF Done: -958.132382594 Eh
Zero-point correction 0.157367 Eh
Thermal correction to Energy 0.169020 Eh
Thermal correction to Enthalpy 0.169965 Eh
Thermal correction to Gibbs Free Energy 0.117968 Eh
Sum of electronic and zero-point Energies -957.975015 Eh
Sum of electronic and thermal Energies -957.963362 Eh
Sum of electronic and thermal Enthalpies -957.962418 Eh
Sum of electronic and thermal Free Energies -958.014414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1032 1.2110 -2.1773 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5325 -73.1537 -82.1735 6.7640 -4.2624 1.7326

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