GENERAL INFO

Title: 000196409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 2
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: -1266.18867975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4327 -1.2339 -2.0020 2.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0467 -140.4847 -113.9790 -16.7164 5.5821 11.9487

JOB |

Energies

Energy Value Units
SCF Done: -1266.18867868 Eh
Zero-point correction 0.273228 Eh
Thermal correction to Energy 0.290492 Eh
Thermal correction to Enthalpy 0.291437 Eh
Thermal correction to Gibbs Free Energy 0.225081 Eh
Sum of electronic and zero-point Energies -1265.915451 Eh
Sum of electronic and thermal Energies -1265.898186 Eh
Sum of electronic and thermal Enthalpies -1265.897242 Eh
Sum of electronic and thermal Free Energies -1265.963598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 -0.5711 2.2588 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1109 -140.6588 -109.9485 20.6502 1.0221 -3.6912

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