GENERAL INFO

Title: 000228594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135375
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: -1110.32884586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1254 2.1906 0.2211 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7944 -96.1563 -104.2767 -5.2501 -0.5465 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -1110.32883867 Eh
Zero-point correction 0.180602 Eh
Thermal correction to Energy 0.194362 Eh
Thermal correction to Enthalpy 0.195307 Eh
Thermal correction to Gibbs Free Energy 0.137127 Eh
Sum of electronic and zero-point Energies -1110.148237 Eh
Sum of electronic and thermal Energies -1110.134476 Eh
Sum of electronic and thermal Enthalpies -1110.133532 Eh
Sum of electronic and thermal Free Energies -1110.191712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0246 -2.3810 0.0012 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6869 -96.0071 -104.3594 6.5893 0.0442 0.0250

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