GENERAL INFO

Title: 000066482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 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: -1297.53948085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9681 -1.3638 0.0001 1.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9986 -122.5971 -116.7904 -19.2194 -0.0054 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1297.53944706 Eh
Zero-point correction 0.173430 Eh
Thermal correction to Energy 0.188099 Eh
Thermal correction to Enthalpy 0.189043 Eh
Thermal correction to Gibbs Free Energy 0.131531 Eh
Sum of electronic and zero-point Energies -1297.366017 Eh
Sum of electronic and thermal Energies -1297.351348 Eh
Sum of electronic and thermal Enthalpies -1297.350404 Eh
Sum of electronic and thermal Free Energies -1297.407916 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0563 1.2966 0.0007 1.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9000 -119.8019 -116.7910 -20.5512 0.0017 -0.0019

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