GENERAL INFO

Title: 000172551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107796
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: -1154.15467498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3630 -0.7648 -0.4916 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0422 -105.9476 -115.1079 1.2768 -1.1997 0.2316

JOB |

Energies

Energy Value Units
SCF Done: -1154.15464795 Eh
Zero-point correction 0.283107 Eh
Thermal correction to Energy 0.300182 Eh
Thermal correction to Enthalpy 0.301126 Eh
Thermal correction to Gibbs Free Energy 0.236835 Eh
Sum of electronic and zero-point Energies -1153.871541 Eh
Sum of electronic and thermal Energies -1153.854466 Eh
Sum of electronic and thermal Enthalpies -1153.853522 Eh
Sum of electronic and thermal Free Energies -1153.917813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 -0.7623 0.5047 2.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4199 -106.1411 -114.6985 -1.5562 -0.7843 -1.4385

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