GENERAL INFO

Title: 000091676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1264.00944755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4362 -1.5416 -0.4929 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9928 -116.6326 -118.3125 -8.0496 -3.4713 -0.3229

JOB |

Energies

Energy Value Units
SCF Done: -1264.00942367 Eh
Zero-point correction 0.241504 Eh
Thermal correction to Energy 0.258053 Eh
Thermal correction to Enthalpy 0.258997 Eh
Thermal correction to Gibbs Free Energy 0.193799 Eh
Sum of electronic and zero-point Energies -1263.767920 Eh
Sum of electronic and thermal Energies -1263.751371 Eh
Sum of electronic and thermal Enthalpies -1263.750427 Eh
Sum of electronic and thermal Free Energies -1263.815624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4790 -1.5844 -0.2641 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6134 -116.2589 -117.6356 9.3591 0.8045 1.1651

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