GENERAL INFO

Title: 000222385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClO2
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: -1113.97258090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1915 -1.3864 0.3507 2.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1144 -103.4444 -102.2890 4.1231 -1.7772 -0.5101

JOB |

Energies

Energy Value Units
SCF Done: -1113.97255879 Eh
Zero-point correction 0.250802 Eh
Thermal correction to Energy 0.265436 Eh
Thermal correction to Enthalpy 0.266380 Eh
Thermal correction to Gibbs Free Energy 0.207316 Eh
Sum of electronic and zero-point Energies -1113.721757 Eh
Sum of electronic and thermal Energies -1113.707123 Eh
Sum of electronic and thermal Enthalpies -1113.706178 Eh
Sum of electronic and thermal Free Energies -1113.765243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1664 -1.4560 -0.1816 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8470 -103.3423 -102.4222 -4.6911 -1.2193 1.1236

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