GENERAL INFO

Title: 000183084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 O 4
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: -1340.32378077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1143 -8.2458 -3.3200 8.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0496 -118.2686 -127.3989 0.0626 4.9866 1.1220

JOB |

Energies

Energy Value Units
SCF Done: -1340.32384625 Eh
Zero-point correction 0.265775 Eh
Thermal correction to Energy 0.285475 Eh
Thermal correction to Enthalpy 0.286419 Eh
Thermal correction to Gibbs Free Energy 0.217123 Eh
Sum of electronic and zero-point Energies -1340.058071 Eh
Sum of electronic and thermal Energies -1340.038372 Eh
Sum of electronic and thermal Enthalpies -1340.037427 Eh
Sum of electronic and thermal Free Energies -1340.106723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1327 8.4431 2.7798 8.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3968 -117.2897 -127.5275 -2.1917 -4.7943 1.8270

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