GENERAL INFO

Title: 000221505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO
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: -923.424611283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 1.5467 0.6866 1.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6869 -79.5451 -75.3527 5.1956 9.6655 -5.2362

JOB |

Energies

Energy Value Units
SCF Done: -923.424626256 Eh
Zero-point correction 0.205138 Eh
Thermal correction to Energy 0.217496 Eh
Thermal correction to Enthalpy 0.218440 Eh
Thermal correction to Gibbs Free Energy 0.163288 Eh
Sum of electronic and zero-point Energies -923.219489 Eh
Sum of electronic and thermal Energies -923.207130 Eh
Sum of electronic and thermal Enthalpies -923.206186 Eh
Sum of electronic and thermal Free Energies -923.261338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2639 0.0192 1.6772 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9425 -71.8575 -81.2910 -6.6882 -7.5044 -1.1990

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