GENERAL INFO

Title: 000054217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 O 3
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: -1306.80704304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8978 -0.7057 -1.5198 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4357 -117.8342 -122.1681 -20.1687 -6.2334 -3.0617

JOB |

Energies

Energy Value Units
SCF Done: -1306.80709310 Eh
Zero-point correction 0.334323 Eh
Thermal correction to Energy 0.356003 Eh
Thermal correction to Enthalpy 0.356948 Eh
Thermal correction to Gibbs Free Energy 0.278227 Eh
Sum of electronic and zero-point Energies -1306.472771 Eh
Sum of electronic and thermal Energies -1306.451090 Eh
Sum of electronic and thermal Enthalpies -1306.450146 Eh
Sum of electronic and thermal Free Energies -1306.528867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9993 0.4926 -1.4735 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1425 -122.1086 -122.7720 -23.1859 7.6780 4.5445

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