GENERAL INFO

Title: 000212558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO
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: -844.942298564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3770 -0.9654 0.0236 1.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3671 -60.1376 -69.5288 -0.4191 0.9112 -0.1761

JOB |

Energies

Energy Value Units
SCF Done: -844.942333417 Eh
Zero-point correction 0.148395 Eh
Thermal correction to Energy 0.158160 Eh
Thermal correction to Enthalpy 0.159104 Eh
Thermal correction to Gibbs Free Energy 0.113121 Eh
Sum of electronic and zero-point Energies -844.793939 Eh
Sum of electronic and thermal Energies -844.784173 Eh
Sum of electronic and thermal Enthalpies -844.783229 Eh
Sum of electronic and thermal Free Energies -844.829213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 0.8890 0.0587 1.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7952 -60.1296 -69.5442 1.4414 -0.6641 0.6380

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