GENERAL INFO

Title: 000108706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 O 1
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: -1154.15749800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3659 -0.9385 -0.4797 1.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1793 -121.1295 -112.6255 4.3535 2.6342 -3.1382

JOB |

Energies

Energy Value Units
SCF Done: -1154.15750020 Eh
Zero-point correction 0.282834 Eh
Thermal correction to Energy 0.300299 Eh
Thermal correction to Enthalpy 0.301244 Eh
Thermal correction to Gibbs Free Energy 0.233919 Eh
Sum of electronic and zero-point Energies -1153.874666 Eh
Sum of electronic and thermal Energies -1153.857201 Eh
Sum of electronic and thermal Enthalpies -1153.856257 Eh
Sum of electronic and thermal Free Energies -1153.923582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4072 -0.8620 0.5046 1.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3890 -120.0098 -112.8272 -4.9322 2.8089 3.0718

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