GENERAL INFO

Title: 000002284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 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: -1052.68317979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0368 0.1240 0.7591 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7971 -90.4747 -87.7508 1.0037 2.3229 2.7712

JOB |

Energies

Energy Value Units
SCF Done: -1052.68318327 Eh
Zero-point correction 0.202341 Eh
Thermal correction to Energy 0.216888 Eh
Thermal correction to Enthalpy 0.217832 Eh
Thermal correction to Gibbs Free Energy 0.158217 Eh
Sum of electronic and zero-point Energies -1052.480842 Eh
Sum of electronic and thermal Energies -1052.466295 Eh
Sum of electronic and thermal Enthalpies -1052.465351 Eh
Sum of electronic and thermal Free Energies -1052.524966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9909 -0.1666 -0.9169 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4458 -91.8579 -86.0964 -0.0948 2.4844 -1.3815

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