GENERAL INFO

Title: 000222402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.87827937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3104 -1.5687 0.1352 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4575 -104.1437 -115.5058 -2.2581 1.9542 0.9985

JOB |

Energies

Energy Value Units
SCF Done: -1188.87825500 Eh
Zero-point correction 0.238498 Eh
Thermal correction to Energy 0.254567 Eh
Thermal correction to Enthalpy 0.255511 Eh
Thermal correction to Gibbs Free Energy 0.191093 Eh
Sum of electronic and zero-point Energies -1188.639757 Eh
Sum of electronic and thermal Energies -1188.623688 Eh
Sum of electronic and thermal Enthalpies -1188.622744 Eh
Sum of electronic and thermal Free Energies -1188.687162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -1.4051 0.2409 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8142 -104.3459 -116.0160 -3.3282 2.0212 -1.3205

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