GENERAL INFO

Title: 000260771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.88282275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5230 -0.8674 0.8170 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2268 -111.0732 -108.7290 1.8522 -2.7868 3.6090

JOB |

Energies

Energy Value Units
SCF Done: -1188.88281138 Eh
Zero-point correction 0.235642 Eh
Thermal correction to Energy 0.251796 Eh
Thermal correction to Enthalpy 0.252741 Eh
Thermal correction to Gibbs Free Energy 0.190054 Eh
Sum of electronic and zero-point Energies -1188.647169 Eh
Sum of electronic and thermal Energies -1188.631015 Eh
Sum of electronic and thermal Enthalpies -1188.630071 Eh
Sum of electronic and thermal Free Energies -1188.692757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 -0.5908 1.0804 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2850 -106.8953 -112.8459 -2.4736 3.0722 2.3896

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