GENERAL INFO

Title: 000019567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -956.945435103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 2.8252 0.8358 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9426 -77.5572 -79.5064 3.1105 1.1988 0.7211

JOB |

Energies

Energy Value Units
SCF Done: -956.945432293 Eh
Zero-point correction 0.135630 Eh
Thermal correction to Energy 0.146510 Eh
Thermal correction to Enthalpy 0.147454 Eh
Thermal correction to Gibbs Free Energy 0.097240 Eh
Sum of electronic and zero-point Energies -956.809802 Eh
Sum of electronic and thermal Energies -956.798923 Eh
Sum of electronic and thermal Enthalpies -956.797979 Eh
Sum of electronic and thermal Free Energies -956.848192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2970 -3.2802 -0.0041 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6570 -75.9551 -79.7470 -0.8623 -0.0284 -0.0144

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