GENERAL INFO

Title: 000182277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 O 5
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: -1453.53565428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8354 6.8957 0.6179 9.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0817 -140.3500 -137.6366 -6.6838 -3.9262 -3.8144

JOB |

Energies

Energy Value Units
SCF Done: -1453.53570030 Eh
Zero-point correction 0.276824 Eh
Thermal correction to Energy 0.297037 Eh
Thermal correction to Enthalpy 0.297981 Eh
Thermal correction to Gibbs Free Energy 0.227360 Eh
Sum of electronic and zero-point Energies -1453.258876 Eh
Sum of electronic and thermal Energies -1453.238663 Eh
Sum of electronic and thermal Enthalpies -1453.237719 Eh
Sum of electronic and thermal Free Energies -1453.308340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8051 -8.2163 0.0577 9.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6397 -144.2931 -137.0480 -7.8146 2.0839 4.1549

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