GENERAL INFO

Title: 000070756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -844.946042172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4350 -0.5108 0.0000 2.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5880 -65.2580 -69.0167 9.3564 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -844.946007109 Eh
Zero-point correction 0.146911 Eh
Thermal correction to Energy 0.157271 Eh
Thermal correction to Enthalpy 0.158215 Eh
Thermal correction to Gibbs Free Energy 0.111346 Eh
Sum of electronic and zero-point Energies -844.799096 Eh
Sum of electronic and thermal Energies -844.788737 Eh
Sum of electronic and thermal Enthalpies -844.787792 Eh
Sum of electronic and thermal Free Energies -844.834661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3552 -0.8025 0.0000 2.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5521 -63.1228 -69.0166 9.7010 0.0000 -0.0003

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