GENERAL INFO

Title: 000288780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClO2
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: -1343.44793937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1829 -0.2886 1.9754 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7144 -132.5125 -141.9506 1.2266 8.8921 10.6327

JOB |

Energies

Energy Value Units
SCF Done: -1343.44784967 Eh
Zero-point correction 0.304646 Eh
Thermal correction to Energy 0.323923 Eh
Thermal correction to Enthalpy 0.324868 Eh
Thermal correction to Gibbs Free Energy 0.256412 Eh
Sum of electronic and zero-point Energies -1343.143204 Eh
Sum of electronic and thermal Energies -1343.123926 Eh
Sum of electronic and thermal Enthalpies -1343.122982 Eh
Sum of electronic and thermal Free Energies -1343.191437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6506 -1.9203 -2.1139 4.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1220 -126.7207 -144.1870 -8.5875 -8.7623 -5.4936

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