GENERAL INFO

Title: 000285821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClNO4
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: -1551.45506294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.9367 6.0066 7.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5257 -142.6060 -146.1084 0.1863 -0.0678 0.6260

JOB |

Energies

Energy Value Units
SCF Done: -1551.45497974 Eh
Zero-point correction 0.371076 Eh
Thermal correction to Energy 0.395243 Eh
Thermal correction to Enthalpy 0.396187 Eh
Thermal correction to Gibbs Free Energy 0.314173 Eh
Sum of electronic and zero-point Energies -1551.083904 Eh
Sum of electronic and thermal Energies -1551.059737 Eh
Sum of electronic and thermal Enthalpies -1551.058793 Eh
Sum of electronic and thermal Free Energies -1551.140807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 -5.3072 4.8383 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5208 -138.7031 -148.1966 0.1462 0.0089 -0.3477

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