GENERAL INFO

Title: 000039810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1377.21624259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3443 -1.0678 0.0337 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4162 -128.0347 -117.4015 -0.7714 0.0820 0.2241

JOB |

Energies

Energy Value Units
SCF Done: -1377.21620021 Eh
Zero-point correction 0.251062 Eh
Thermal correction to Energy 0.269616 Eh
Thermal correction to Enthalpy 0.270560 Eh
Thermal correction to Gibbs Free Energy 0.199012 Eh
Sum of electronic and zero-point Energies -1376.965138 Eh
Sum of electronic and thermal Energies -1376.946585 Eh
Sum of electronic and thermal Enthalpies -1376.945640 Eh
Sum of electronic and thermal Free Energies -1377.017188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0797 1.5180 -0.0349 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8554 -128.2424 -117.4028 1.3604 -0.0173 0.2548

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