GENERAL INFO

Title: 000228652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO3
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: -1342.50899168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 2.1995 -0.5930 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4714 -128.7545 -128.1875 11.1095 0.4979 -2.3808

JOB |

Energies

Energy Value Units
SCF Done: -1342.50906770 Eh
Zero-point correction 0.297193 Eh
Thermal correction to Energy 0.317182 Eh
Thermal correction to Enthalpy 0.318126 Eh
Thermal correction to Gibbs Free Energy 0.244002 Eh
Sum of electronic and zero-point Energies -1342.211875 Eh
Sum of electronic and thermal Energies -1342.191886 Eh
Sum of electronic and thermal Enthalpies -1342.190942 Eh
Sum of electronic and thermal Free Energies -1342.265066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 -1.1648 0.4759 2.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6596 -117.5232 -128.4294 -0.6147 -2.6910 -1.2868

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