GENERAL INFO

Title: 000014573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9235
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: -1111.76691095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 -1.3681 0.7315 1.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1204 -96.3346 -90.1314 -5.2904 6.2000 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -1111.76693902 Eh
Zero-point correction 0.218865 Eh
Thermal correction to Energy 0.233296 Eh
Thermal correction to Enthalpy 0.234240 Eh
Thermal correction to Gibbs Free Energy 0.176045 Eh
Sum of electronic and zero-point Energies -1111.548074 Eh
Sum of electronic and thermal Energies -1111.533643 Eh
Sum of electronic and thermal Enthalpies -1111.532699 Eh
Sum of electronic and thermal Free Energies -1111.590894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 1.3036 -0.8524 1.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3263 -96.2644 -88.9738 4.9159 -3.9173 -0.2177

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