GENERAL INFO

Title: 000284104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClO
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: -1230.27159506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5409 2.4202 -0.2622 5.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5092 -123.0219 -130.9441 0.9896 0.6084 -1.2307

JOB |

Energies

Energy Value Units
SCF Done: -1230.27158457 Eh
Zero-point correction 0.293598 Eh
Thermal correction to Energy 0.311851 Eh
Thermal correction to Enthalpy 0.312795 Eh
Thermal correction to Gibbs Free Energy 0.244542 Eh
Sum of electronic and zero-point Energies -1229.977986 Eh
Sum of electronic and thermal Energies -1229.959734 Eh
Sum of electronic and thermal Enthalpies -1229.958790 Eh
Sum of electronic and thermal Free Energies -1230.027042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4854 -2.5359 0.0040 5.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5110 -123.5718 -131.1460 -1.2078 -0.3961 -0.2380

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