GENERAL INFO

Title: 000002084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1111.79116753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5761 1.7293 0.5613 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1516 -101.4850 -93.6452 -11.7820 -3.1343 -3.3634

JOB |

Energies

Energy Value Units
SCF Done: -1111.79115351 Eh
Zero-point correction 0.217669 Eh
Thermal correction to Energy 0.233404 Eh
Thermal correction to Enthalpy 0.234348 Eh
Thermal correction to Gibbs Free Energy 0.170963 Eh
Sum of electronic and zero-point Energies -1111.573485 Eh
Sum of electronic and thermal Energies -1111.557749 Eh
Sum of electronic and thermal Enthalpies -1111.556805 Eh
Sum of electronic and thermal Free Energies -1111.620190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5324 -1.8157 -0.2377 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7663 -101.3912 -92.4738 12.5733 1.4815 -0.6216

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