GENERAL INFO

Title: 000221527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O
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: -1532.66229841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3279 -6.1555 0.0010 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7763 -113.6263 -116.7312 1.4799 -0.0142 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1532.66228888 Eh
Zero-point correction 0.175162 Eh
Thermal correction to Energy 0.187829 Eh
Thermal correction to Enthalpy 0.188773 Eh
Thermal correction to Gibbs Free Energy 0.135932 Eh
Sum of electronic and zero-point Energies -1532.487127 Eh
Sum of electronic and thermal Energies -1532.474460 Eh
Sum of electronic and thermal Enthalpies -1532.473516 Eh
Sum of electronic and thermal Free Energies -1532.526356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 5.5658 0.0010 6.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1557 -108.5497 -116.7321 -4.1121 0.0093 -0.0147

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