GENERAL INFO

Title: 000299013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClO
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: -1267.14923220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9147 2.9683 0.4325 4.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7177 -123.8989 -129.7292 2.1352 5.1628 4.8583

JOB |

Energies

Energy Value Units
SCF Done: -1267.14931077 Eh
Zero-point correction 0.279656 Eh
Thermal correction to Energy 0.297520 Eh
Thermal correction to Enthalpy 0.298464 Eh
Thermal correction to Gibbs Free Energy 0.232407 Eh
Sum of electronic and zero-point Energies -1266.869655 Eh
Sum of electronic and thermal Energies -1266.851791 Eh
Sum of electronic and thermal Enthalpies -1266.850846 Eh
Sum of electronic and thermal Free Energies -1266.916904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8871 3.0286 -0.1945 4.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7895 -123.5788 -128.3055 0.4654 6.7283 4.7921

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