GENERAL INFO

Title: 000029357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22453
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: -844.939215979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0123 -0.8035 0.3343 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5505 -65.4248 -68.8119 7.1789 -2.5346 -1.2079

JOB |

Energies

Energy Value Units
SCF Done: -844.939179530 Eh
Zero-point correction 0.147944 Eh
Thermal correction to Energy 0.157870 Eh
Thermal correction to Enthalpy 0.158814 Eh
Thermal correction to Gibbs Free Energy 0.112469 Eh
Sum of electronic and zero-point Energies -844.791236 Eh
Sum of electronic and thermal Energies -844.781310 Eh
Sum of electronic and thermal Enthalpies -844.780365 Eh
Sum of electronic and thermal Free Energies -844.826711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8944 -1.1430 -0.3845 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5308 -64.0252 -68.7897 -7.1295 -2.2422 1.4318

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