GENERAL INFO

Title: 000232242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClO4
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: -1497.29651584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6714 -1.5852 2.6163 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7778 -142.1233 -152.3259 -7.4063 5.3254 -1.0892

JOB |

Energies

Energy Value Units
SCF Done: -1497.29648492 Eh
Zero-point correction 0.374523 Eh
Thermal correction to Energy 0.399748 Eh
Thermal correction to Enthalpy 0.400692 Eh
Thermal correction to Gibbs Free Energy 0.315783 Eh
Sum of electronic and zero-point Energies -1496.921962 Eh
Sum of electronic and thermal Energies -1496.896737 Eh
Sum of electronic and thermal Enthalpies -1496.895793 Eh
Sum of electronic and thermal Free Energies -1496.980702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7496 2.5161 1.7077 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2416 -142.1396 -151.3955 -9.0310 -1.3459 -3.1788

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