GENERAL INFO

Title: 000001231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 O 4
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: -1342.69267005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 0.8043 -2.4546 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1858 -122.0887 -123.6135 -13.0430 13.3435 -4.2486

JOB |

Energies

Energy Value Units
SCF Done: -1342.69271378 Eh
Zero-point correction 0.310906 Eh
Thermal correction to Energy 0.331922 Eh
Thermal correction to Enthalpy 0.332867 Eh
Thermal correction to Gibbs Free Energy 0.256438 Eh
Sum of electronic and zero-point Energies -1342.381808 Eh
Sum of electronic and thermal Energies -1342.360791 Eh
Sum of electronic and thermal Enthalpies -1342.359847 Eh
Sum of electronic and thermal Free Energies -1342.436276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5407 1.5138 2.0967 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3536 -119.8815 -126.2488 16.9624 9.2138 2.8430

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