GENERAL INFO

Title: 000078856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51847
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: -844.928804789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4632 -2.9356 1.8236 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4942 -67.2136 -66.7991 2.2371 4.3344 3.4460

JOB |

Energies

Energy Value Units
SCF Done: -844.928808930 Eh
Zero-point correction 0.148889 Eh
Thermal correction to Energy 0.158529 Eh
Thermal correction to Enthalpy 0.159473 Eh
Thermal correction to Gibbs Free Energy 0.112985 Eh
Sum of electronic and zero-point Energies -844.779920 Eh
Sum of electronic and thermal Energies -844.770280 Eh
Sum of electronic and thermal Enthalpies -844.769336 Eh
Sum of electronic and thermal Free Energies -844.815824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8470 3.0080 -0.9256 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7124 -66.3839 -66.5989 -1.2031 -3.7701 2.8330

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