GENERAL INFO

Title: 000090298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1149.80399218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 1.6501 -0.7308 3.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3652 -96.9277 -99.9003 -6.7012 4.9886 4.5020

JOB |

Energies

Energy Value Units
SCF Done: -1149.80398776 Eh
Zero-point correction 0.221619 Eh
Thermal correction to Energy 0.238519 Eh
Thermal correction to Enthalpy 0.239463 Eh
Thermal correction to Gibbs Free Energy 0.173490 Eh
Sum of electronic and zero-point Energies -1149.582369 Eh
Sum of electronic and thermal Energies -1149.565469 Eh
Sum of electronic and thermal Enthalpies -1149.564525 Eh
Sum of electronic and thermal Free Energies -1149.630498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4586 1.1579 -0.5056 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0905 -94.5574 -99.0563 -7.0020 5.6814 3.0416

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