GENERAL INFO

Title: 000042888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -960.281784384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0144 -1.6062 1.8861 3.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1411 -80.6658 -88.3446 -2.1035 -1.1379 0.3217

JOB |

Energies

Energy Value Units
SCF Done: -960.281755581 Eh
Zero-point correction 0.185376 Eh
Thermal correction to Energy 0.198778 Eh
Thermal correction to Enthalpy 0.199722 Eh
Thermal correction to Gibbs Free Energy 0.143437 Eh
Sum of electronic and zero-point Energies -960.096380 Eh
Sum of electronic and thermal Energies -960.082978 Eh
Sum of electronic and thermal Enthalpies -960.082034 Eh
Sum of electronic and thermal Free Energies -960.138319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7472 -2.6636 -0.7610 3.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3050 -83.4118 -86.3978 -0.1133 -2.4007 -3.3638

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