GENERAL INFO

Title: 000175719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 3
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: -1341.28470786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6998 -0.0965 -0.0014 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3272 -116.2997 -136.2345 -0.5183 0.0059 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1341.28471332 Eh
Zero-point correction 0.277280 Eh
Thermal correction to Energy 0.292989 Eh
Thermal correction to Enthalpy 0.293933 Eh
Thermal correction to Gibbs Free Energy 0.233666 Eh
Sum of electronic and zero-point Energies -1341.007433 Eh
Sum of electronic and thermal Energies -1340.991724 Eh
Sum of electronic and thermal Enthalpies -1340.990780 Eh
Sum of electronic and thermal Free Energies -1341.051048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7001 0.0702 -0.0006 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9170 -116.2948 -136.2345 0.3883 -0.0014 0.0029

Report data Creative Commons License
This HTML file Creative Commons License