GENERAL INFO

Title: 000259565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO2
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: -1267.36564892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5077 -1.8791 0.0170 1.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5731 -131.8483 -126.4895 -9.9604 2.1285 -0.1464

JOB |

Energies

Energy Value Units
SCF Done: -1267.36571447 Eh
Zero-point correction 0.291191 Eh
Thermal correction to Energy 0.310199 Eh
Thermal correction to Enthalpy 0.311143 Eh
Thermal correction to Gibbs Free Energy 0.242170 Eh
Sum of electronic and zero-point Energies -1267.074523 Eh
Sum of electronic and thermal Energies -1267.055515 Eh
Sum of electronic and thermal Enthalpies -1267.054571 Eh
Sum of electronic and thermal Free Energies -1267.123545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5686 -1.8048 0.4561 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8987 -131.1436 -126.8808 -8.4859 4.0364 1.2864

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