GENERAL INFO

Title: 000251046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClO4
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: -1455.69190595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 -1.3079 -3.6492 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0319 -134.1877 -143.8269 0.2574 11.6648 -5.0634

JOB |

Energies

Energy Value Units
SCF Done: -1455.69198570 Eh
Zero-point correction 0.307242 Eh
Thermal correction to Energy 0.328031 Eh
Thermal correction to Enthalpy 0.328975 Eh
Thermal correction to Gibbs Free Energy 0.253372 Eh
Sum of electronic and zero-point Energies -1455.384743 Eh
Sum of electronic and thermal Energies -1455.363955 Eh
Sum of electronic and thermal Enthalpies -1455.363010 Eh
Sum of electronic and thermal Free Energies -1455.438614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0303 2.5073 2.7936 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0499 -134.8675 -136.9397 -7.0587 -11.1381 -2.7786

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