GENERAL INFO

Title: 000108852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1608.97287002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4245 -2.3631 0.4738 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7115 -112.5291 -117.7018 -0.9230 -5.7528 -3.1952

JOB |

Energies

Energy Value Units
SCF Done: -1608.97286157 Eh
Zero-point correction 0.199788 Eh
Thermal correction to Energy 0.215802 Eh
Thermal correction to Enthalpy 0.216746 Eh
Thermal correction to Gibbs Free Energy 0.152776 Eh
Sum of electronic and zero-point Energies -1608.773074 Eh
Sum of electronic and thermal Energies -1608.757059 Eh
Sum of electronic and thermal Enthalpies -1608.756115 Eh
Sum of electronic and thermal Free Energies -1608.820086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3623 -2.3311 -1.0821 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9215 -115.7302 -114.7857 2.5947 -3.6929 3.7757

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