GENERAL INFO

Title: 000018946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 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: -1607.78937514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 1.8185 -0.0084 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8699 -122.6606 -112.3536 -0.0400 -6.0667 0.0764

JOB |

Energies

Energy Value Units
SCF Done: -1607.78934551 Eh
Zero-point correction 0.177063 Eh
Thermal correction to Energy 0.192703 Eh
Thermal correction to Enthalpy 0.193647 Eh
Thermal correction to Gibbs Free Energy 0.130860 Eh
Sum of electronic and zero-point Energies -1607.612282 Eh
Sum of electronic and thermal Energies -1607.596643 Eh
Sum of electronic and thermal Enthalpies -1607.595699 Eh
Sum of electronic and thermal Free Energies -1607.658485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0090 -1.8182 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7816 -111.4450 -123.3748 -5.4842 0.0138 -0.0185

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