GENERAL INFO

Title: 000149203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 O 7
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: -1640.70945216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9053 10.4683 2.4983 10.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3353 -159.4073 -140.2094 -27.0688 -0.0016 -1.7109

JOB |

Energies

Energy Value Units
SCF Done: -1640.70930545 Eh
Zero-point correction 0.270914 Eh
Thermal correction to Energy 0.292281 Eh
Thermal correction to Enthalpy 0.293226 Eh
Thermal correction to Gibbs Free Energy 0.219863 Eh
Sum of electronic and zero-point Energies -1640.438391 Eh
Sum of electronic and thermal Energies -1640.417024 Eh
Sum of electronic and thermal Enthalpies -1640.416080 Eh
Sum of electronic and thermal Free Energies -1640.489443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7479 10.8626 0.9496 10.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6564 -162.0079 -140.4431 -28.3204 3.8167 1.5694

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