GENERAL INFO

Title: 000179160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110261
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: -844.899792689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5154 3.0018 0.4713 4.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1436 -64.3636 -63.3587 -6.5921 -1.9837 -1.0460

JOB |

Energies

Energy Value Units
SCF Done: -844.899779603 Eh
Zero-point correction 0.147267 Eh
Thermal correction to Energy 0.156978 Eh
Thermal correction to Enthalpy 0.157922 Eh
Thermal correction to Gibbs Free Energy 0.111534 Eh
Sum of electronic and zero-point Energies -844.752513 Eh
Sum of electronic and thermal Energies -844.742802 Eh
Sum of electronic and thermal Enthalpies -844.741857 Eh
Sum of electronic and thermal Free Energies -844.788246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6498 2.8692 -0.2012 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8097 -63.9992 -62.8419 -5.1342 -0.9151 -1.2479

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