GENERAL INFO

Title: 000150547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 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: -1245.54140350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 -6.1366 4.5753 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5520 -120.2922 -106.2183 13.4206 3.8198 7.0926

JOB |

Energies

Energy Value Units
SCF Done: -1245.54138979 Eh
Zero-point correction 0.289513 Eh
Thermal correction to Energy 0.309109 Eh
Thermal correction to Enthalpy 0.310053 Eh
Thermal correction to Gibbs Free Energy 0.238335 Eh
Sum of electronic and zero-point Energies -1245.251877 Eh
Sum of electronic and thermal Energies -1245.232281 Eh
Sum of electronic and thermal Enthalpies -1245.231337 Eh
Sum of electronic and thermal Free Energies -1245.303055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6477 6.0984 4.4971 8.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1155 -120.5331 -106.7930 11.9586 -4.6985 -6.2030

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