GENERAL INFO

Title: 000247344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.72087163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 -2.2167 -0.0335 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9871 -111.0175 -102.6459 7.6359 0.1464 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -1113.72088511 Eh
Zero-point correction 0.233525 Eh
Thermal correction to Energy 0.248688 Eh
Thermal correction to Enthalpy 0.249632 Eh
Thermal correction to Gibbs Free Energy 0.187254 Eh
Sum of electronic and zero-point Energies -1113.487360 Eh
Sum of electronic and thermal Energies -1113.472197 Eh
Sum of electronic and thermal Enthalpies -1113.471253 Eh
Sum of electronic and thermal Free Energies -1113.533631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6365 -2.2522 0.0000 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2012 -110.6409 -102.6436 8.6407 0.0217 0.0043

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