GENERAL INFO

Title: 000088266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56609
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: -844.928713356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0968 -1.4496 1.9846 2.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0347 -64.4035 -70.4190 0.6812 8.7761 -4.1311

JOB |

Energies

Energy Value Units
SCF Done: -844.928718660 Eh
Zero-point correction 0.148990 Eh
Thermal correction to Energy 0.158642 Eh
Thermal correction to Enthalpy 0.159587 Eh
Thermal correction to Gibbs Free Energy 0.113134 Eh
Sum of electronic and zero-point Energies -844.779729 Eh
Sum of electronic and thermal Energies -844.770076 Eh
Sum of electronic and thermal Enthalpies -844.769132 Eh
Sum of electronic and thermal Free Energies -844.815585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 -1.5073 1.9310 2.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0699 -63.1572 -70.7689 0.9538 8.8009 -3.8207

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