GENERAL INFO

Title: 000016197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 2
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: -1036.65952213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1363 0.1320 -1.4462 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7576 -86.5946 -89.0881 0.8885 1.4906 0.7599

JOB |

Energies

Energy Value Units
SCF Done: -1036.65949895 Eh
Zero-point correction 0.213260 Eh
Thermal correction to Energy 0.227700 Eh
Thermal correction to Enthalpy 0.228645 Eh
Thermal correction to Gibbs Free Energy 0.170405 Eh
Sum of electronic and zero-point Energies -1036.446239 Eh
Sum of electronic and thermal Energies -1036.431799 Eh
Sum of electronic and thermal Enthalpies -1036.430854 Eh
Sum of electronic and thermal Free Energies -1036.489094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1271 0.6654 1.3068 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7344 -87.5035 -88.0324 -0.2056 2.1308 -1.4029

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