GENERAL INFO

Title: 000265259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO3
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: -1303.28071579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2592 2.9476 0.4366 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3244 -109.3598 -126.0856 2.9202 -5.4674 -2.3614

JOB |

Energies

Energy Value Units
SCF Done: -1303.28067793 Eh
Zero-point correction 0.270010 Eh
Thermal correction to Energy 0.288214 Eh
Thermal correction to Enthalpy 0.289158 Eh
Thermal correction to Gibbs Free Energy 0.221960 Eh
Sum of electronic and zero-point Energies -1303.010668 Eh
Sum of electronic and thermal Energies -1302.992464 Eh
Sum of electronic and thermal Enthalpies -1302.991520 Eh
Sum of electronic and thermal Free Energies -1303.058718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1193 2.9770 -0.2673 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8526 -109.3508 -125.9190 -2.2462 -5.7495 3.0506

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