GENERAL INFO

Title: 000070747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46825
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: -844.946018172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7165 -1.6702 0.0003 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3812 -56.2647 -69.0330 4.9978 -0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.946016745 Eh
Zero-point correction 0.146882 Eh
Thermal correction to Energy 0.157286 Eh
Thermal correction to Enthalpy 0.158231 Eh
Thermal correction to Gibbs Free Energy 0.111160 Eh
Sum of electronic and zero-point Energies -844.799135 Eh
Sum of electronic and thermal Energies -844.788730 Eh
Sum of electronic and thermal Enthalpies -844.787786 Eh
Sum of electronic and thermal Free Energies -844.834856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7262 -1.6544 -0.0003 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5543 -56.3536 -69.0330 -5.5906 -0.0010 0.0001

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