GENERAL INFO

Title: 000059040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1034.25254687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 4.1388 -1.2053 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7518 -101.0676 -88.7088 5.2270 -2.5335 -4.1769

JOB |

Energies

Energy Value Units
SCF Done: -1034.25261327 Eh
Zero-point correction 0.170948 Eh
Thermal correction to Energy 0.182968 Eh
Thermal correction to Enthalpy 0.183912 Eh
Thermal correction to Gibbs Free Energy 0.131461 Eh
Sum of electronic and zero-point Energies -1034.081665 Eh
Sum of electronic and thermal Energies -1034.069646 Eh
Sum of electronic and thermal Enthalpies -1034.068702 Eh
Sum of electronic and thermal Free Energies -1034.121152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0503 -3.2790 2.8867 4.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8589 -103.1910 -87.8636 4.0995 3.4043 3.9930

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