GENERAL INFO

Title: 000266745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
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: -998.562434614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 -4.6178 0.5520 4.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8399 -80.9562 -86.6371 7.2830 -1.4515 -1.8129

JOB |

Energies

Energy Value Units
SCF Done: -998.562446993 Eh
Zero-point correction 0.208171 Eh
Thermal correction to Energy 0.222000 Eh
Thermal correction to Enthalpy 0.222944 Eh
Thermal correction to Gibbs Free Energy 0.166373 Eh
Sum of electronic and zero-point Energies -998.354276 Eh
Sum of electronic and thermal Energies -998.340447 Eh
Sum of electronic and thermal Enthalpies -998.339503 Eh
Sum of electronic and thermal Free Energies -998.396074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1052 3.8931 0.3894 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5922 -74.4509 -86.7530 7.5258 0.6957 1.9664

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