GENERAL INFO

Title: 000283106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO2
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: -1110.40511753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3799 -1.9140 -0.0062 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5320 -99.2690 -100.8838 -7.6102 -0.1287 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1110.40510773 Eh
Zero-point correction 0.183382 Eh
Thermal correction to Energy 0.196144 Eh
Thermal correction to Enthalpy 0.197088 Eh
Thermal correction to Gibbs Free Energy 0.143749 Eh
Sum of electronic and zero-point Energies -1110.221726 Eh
Sum of electronic and thermal Energies -1110.208964 Eh
Sum of electronic and thermal Enthalpies -1110.208020 Eh
Sum of electronic and thermal Free Energies -1110.261359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1082 -2.0818 -0.0007 2.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8206 -95.8749 -100.8851 9.4653 -0.0015 -0.0023

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