GENERAL INFO

Title: 000187658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1261.62706436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5845 9.2969 -1.6503 10.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4206 -123.1202 -113.9912 -12.0190 4.9515 -0.7989

JOB |

Energies

Energy Value Units
SCF Done: -1261.62699830 Eh
Zero-point correction 0.279975 Eh
Thermal correction to Energy 0.298801 Eh
Thermal correction to Enthalpy 0.299745 Eh
Thermal correction to Gibbs Free Energy 0.231484 Eh
Sum of electronic and zero-point Energies -1261.347023 Eh
Sum of electronic and thermal Energies -1261.328197 Eh
Sum of electronic and thermal Enthalpies -1261.327253 Eh
Sum of electronic and thermal Free Energies -1261.395514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3474 9.5438 -0.4366 10.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5920 -118.8910 -114.3637 -15.5698 3.4339 -2.4581

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