GENERAL INFO

Title: 000195522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1492.75849226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8981 -1.6422 -0.8824 6.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0523 -138.6214 -131.9261 5.6174 -1.1481 -4.5212

JOB |

Energies

Energy Value Units
SCF Done: -1492.75847696 Eh
Zero-point correction 0.302974 Eh
Thermal correction to Energy 0.325003 Eh
Thermal correction to Enthalpy 0.325947 Eh
Thermal correction to Gibbs Free Energy 0.252203 Eh
Sum of electronic and zero-point Energies -1492.455503 Eh
Sum of electronic and thermal Energies -1492.433474 Eh
Sum of electronic and thermal Enthalpies -1492.432530 Eh
Sum of electronic and thermal Free Energies -1492.506274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0366 -0.8294 1.0680 6.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0486 -139.0196 -132.7102 -7.8197 0.2305 5.0322

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