GENERAL INFO

Title: 000185335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 O 4
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: -1914.98861086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7896 1.3644 0.0293 4.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9847 -143.7896 -153.2458 15.8714 12.8013 -3.3488

JOB |

Energies

Energy Value Units
SCF Done: -1914.98859101 Eh
Zero-point correction 0.296340 Eh
Thermal correction to Energy 0.319620 Eh
Thermal correction to Enthalpy 0.320564 Eh
Thermal correction to Gibbs Free Energy 0.240278 Eh
Sum of electronic and zero-point Energies -1914.692251 Eh
Sum of electronic and thermal Energies -1914.668971 Eh
Sum of electronic and thermal Enthalpies -1914.668027 Eh
Sum of electronic and thermal Free Energies -1914.748313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8072 -1.1509 -0.6014 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3572 -142.4025 -150.4040 15.1535 -10.6794 1.6215

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