GENERAL INFO

Title: 000006709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 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: -1147.23801864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5348 -1.3543 0.0017 1.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6583 -114.9550 -106.1254 -9.5274 -0.0027 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1147.23810346 Eh
Zero-point correction 0.166603 Eh
Thermal correction to Energy 0.179281 Eh
Thermal correction to Enthalpy 0.180225 Eh
Thermal correction to Gibbs Free Energy 0.126599 Eh
Sum of electronic and zero-point Energies -1147.071500 Eh
Sum of electronic and thermal Energies -1147.058823 Eh
Sum of electronic and thermal Enthalpies -1147.057878 Eh
Sum of electronic and thermal Free Energies -1147.111504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7566 1.2444 -0.0017 1.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5678 -110.2270 -106.1269 15.0896 0.0018 0.0069

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