GENERAL INFO

Title: 000190088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 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: -1222.37005018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0630 8.5104 -0.2285 9.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6605 -107.0767 -108.5986 -20.5697 0.3559 -0.6322

JOB |

Energies

Energy Value Units
SCF Done: -1222.37003752 Eh
Zero-point correction 0.252867 Eh
Thermal correction to Energy 0.269916 Eh
Thermal correction to Enthalpy 0.270860 Eh
Thermal correction to Gibbs Free Energy 0.206426 Eh
Sum of electronic and zero-point Energies -1222.117171 Eh
Sum of electronic and thermal Energies -1222.100122 Eh
Sum of electronic and thermal Enthalpies -1222.099177 Eh
Sum of electronic and thermal Free Energies -1222.163611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7085 8.7021 -0.4649 9.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2124 -105.1755 -108.4771 -22.3413 0.8554 -2.2038

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