GENERAL INFO

Title: 000254059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2O4
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: -1915.11963226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3045 -4.1065 2.9556 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5541 -156.3366 -147.1800 -1.0274 -1.5450 0.4852

JOB |

Energies

Energy Value Units
SCF Done: -1915.11955709 Eh
Zero-point correction 0.297574 Eh
Thermal correction to Energy 0.320670 Eh
Thermal correction to Enthalpy 0.321614 Eh
Thermal correction to Gibbs Free Energy 0.239142 Eh
Sum of electronic and zero-point Energies -1914.821983 Eh
Sum of electronic and thermal Energies -1914.798887 Eh
Sum of electronic and thermal Enthalpies -1914.797943 Eh
Sum of electronic and thermal Free Energies -1914.880415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 4.2120 2.8031 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7678 -153.9648 -147.6116 -1.2493 3.2631 1.2543

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