GENERAL INFO

Title: 000233849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO2
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: -1228.13634354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 3.4748 0.8183 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5664 -120.8490 -114.3129 2.8642 -11.3545 -3.6651

JOB |

Energies

Energy Value Units
SCF Done: -1228.13635965 Eh
Zero-point correction 0.265071 Eh
Thermal correction to Energy 0.282581 Eh
Thermal correction to Enthalpy 0.283525 Eh
Thermal correction to Gibbs Free Energy 0.218328 Eh
Sum of electronic and zero-point Energies -1227.871289 Eh
Sum of electronic and thermal Energies -1227.853779 Eh
Sum of electronic and thermal Enthalpies -1227.852835 Eh
Sum of electronic and thermal Free Energies -1227.918032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4816 3.4273 -0.8898 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2656 -119.4827 -115.0198 -1.5751 -11.4502 4.6944

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