GENERAL INFO

Title: 000018825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13264
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: -844.934905956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 1.2579 -0.3512 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6258 -61.7169 -64.2092 -2.5397 2.5886 -2.2293

JOB |

Energies

Energy Value Units
SCF Done: -844.934912611 Eh
Zero-point correction 0.148085 Eh
Thermal correction to Energy 0.157910 Eh
Thermal correction to Enthalpy 0.158854 Eh
Thermal correction to Gibbs Free Energy 0.112243 Eh
Sum of electronic and zero-point Energies -844.786828 Eh
Sum of electronic and thermal Energies -844.777002 Eh
Sum of electronic and thermal Enthalpies -844.776058 Eh
Sum of electronic and thermal Free Energies -844.822669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9569 1.1811 -0.5876 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1300 -60.3394 -65.2393 3.7722 -0.0952 -1.1245

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