GENERAL INFO

Title: 000040616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 O 1
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: -728.366384169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1532 -2.3935 0.0001 3.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2140 -43.6543 -46.8115 2.9786 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -728.366403492 Eh
Zero-point correction 0.086630 Eh
Thermal correction to Energy 0.093044 Eh
Thermal correction to Enthalpy 0.093988 Eh
Thermal correction to Gibbs Free Energy 0.055466 Eh
Sum of electronic and zero-point Energies -728.279774 Eh
Sum of electronic and thermal Energies -728.273359 Eh
Sum of electronic and thermal Enthalpies -728.272415 Eh
Sum of electronic and thermal Free Energies -728.310937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 2.5625 0.0001 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2853 -44.1978 -46.8120 5.2887 0.0000 0.0004

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