GENERAL INFO

Title: 000044602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28646
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: -1052.68533247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 -2.0277 1.1795 3.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1120 -80.4646 -86.7511 -5.3851 2.6231 -2.1975

JOB |

Energies

Energy Value Units
SCF Done: -1052.68525211 Eh
Zero-point correction 0.202791 Eh
Thermal correction to Energy 0.216128 Eh
Thermal correction to Enthalpy 0.217072 Eh
Thermal correction to Gibbs Free Energy 0.161443 Eh
Sum of electronic and zero-point Energies -1052.482461 Eh
Sum of electronic and thermal Energies -1052.469124 Eh
Sum of electronic and thermal Enthalpies -1052.468180 Eh
Sum of electronic and thermal Free Energies -1052.523809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6205 -2.3504 -0.5001 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8437 -79.7504 -87.3359 6.4059 0.0908 -0.1249

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