GENERAL INFO

Title: 000176650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1380.54134930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3665 -0.1004 0.0523 7.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8314 -123.1504 -142.3590 -0.7595 -0.4454 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1380.54135372 Eh
Zero-point correction 0.304047 Eh
Thermal correction to Energy 0.321764 Eh
Thermal correction to Enthalpy 0.322709 Eh
Thermal correction to Gibbs Free Energy 0.256322 Eh
Sum of electronic and zero-point Energies -1380.237307 Eh
Sum of electronic and thermal Energies -1380.219589 Eh
Sum of electronic and thermal Enthalpies -1380.218645 Eh
Sum of electronic and thermal Free Energies -1380.285032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3667 0.0778 0.0613 7.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5257 -123.1444 -142.3578 -0.6243 0.4828 0.0028

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