GENERAL INFO

Title: 000115307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 O 6
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: -1641.60610115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 0.5142 -0.8560 1.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6740 -147.9370 -150.5805 -15.7855 9.2280 1.0233

JOB |

Energies

Energy Value Units
SCF Done: -1641.60607552 Eh
Zero-point correction 0.276454 Eh
Thermal correction to Energy 0.298543 Eh
Thermal correction to Enthalpy 0.299487 Eh
Thermal correction to Gibbs Free Energy 0.224946 Eh
Sum of electronic and zero-point Energies -1641.329621 Eh
Sum of electronic and thermal Energies -1641.307533 Eh
Sum of electronic and thermal Enthalpies -1641.306589 Eh
Sum of electronic and thermal Free Energies -1641.381130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 0.5355 -0.8600 1.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8357 -146.8429 -150.3717 -15.4668 9.3000 0.5704

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