GENERAL INFO

Title: 000196749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 3 O 4
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: -1544.18921930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2937 1.3880 -2.4232 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8409 -134.5337 -151.9492 -2.3661 25.6247 2.7054

JOB |

Energies

Energy Value Units
SCF Done: -1544.18927907 Eh
Zero-point correction 0.321122 Eh
Thermal correction to Energy 0.344981 Eh
Thermal correction to Enthalpy 0.345925 Eh
Thermal correction to Gibbs Free Energy 0.262841 Eh
Sum of electronic and zero-point Energies -1543.868157 Eh
Sum of electronic and thermal Energies -1543.844299 Eh
Sum of electronic and thermal Enthalpies -1543.843354 Eh
Sum of electronic and thermal Free Energies -1543.926438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2179 -0.9019 -2.7343 4.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5352 -139.9259 -143.9199 -12.8220 -21.3702 -9.0229

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