GENERAL INFO

Title: 000088969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2
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: -918.881472889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8235 0.3731 -0.1526 6.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3724 -61.9329 -72.6346 6.0531 0.2309 0.5166

JOB |

Energies

Energy Value Units
SCF Done: -918.881472301 Eh
Zero-point correction 0.130014 Eh
Thermal correction to Energy 0.140327 Eh
Thermal correction to Enthalpy 0.141271 Eh
Thermal correction to Gibbs Free Energy 0.092583 Eh
Sum of electronic and zero-point Energies -918.751459 Eh
Sum of electronic and thermal Energies -918.741145 Eh
Sum of electronic and thermal Enthalpies -918.740201 Eh
Sum of electronic and thermal Free Energies -918.788889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4127 2.3655 0.0003 6.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0141 -66.0291 -72.6601 -7.1078 0.0087 -0.0171

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