GENERAL INFO

Title: 000223498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66850712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 0.9403 -0.7973 1.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9926 -99.5750 -100.6652 9.9051 1.4183 1.7358

JOB |

Energies

Energy Value Units
SCF Done: -1075.66846927 Eh
Zero-point correction 0.227070 Eh
Thermal correction to Energy 0.240889 Eh
Thermal correction to Enthalpy 0.241833 Eh
Thermal correction to Gibbs Free Energy 0.186177 Eh
Sum of electronic and zero-point Energies -1075.441399 Eh
Sum of electronic and thermal Energies -1075.427581 Eh
Sum of electronic and thermal Enthalpies -1075.426637 Eh
Sum of electronic and thermal Free Energies -1075.482292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2224 -1.1546 0.4552 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8713 -100.6202 -99.9801 -8.2011 -2.8401 0.8626

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