GENERAL INFO

Title: 000197677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1416.27015445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2068 -1.2391 2.7230 6.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7920 -131.4855 -142.6117 -3.6856 4.2912 -1.0582

JOB |

Energies

Energy Value Units
SCF Done: -1416.27016294 Eh
Zero-point correction 0.345475 Eh
Thermal correction to Energy 0.369233 Eh
Thermal correction to Enthalpy 0.370177 Eh
Thermal correction to Gibbs Free Energy 0.288703 Eh
Sum of electronic and zero-point Energies -1415.924688 Eh
Sum of electronic and thermal Energies -1415.900930 Eh
Sum of electronic and thermal Enthalpies -1415.899986 Eh
Sum of electronic and thermal Free Energies -1415.981460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6680 -1.9547 -3.2337 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5281 -130.4818 -142.2536 4.4208 5.9234 1.6735

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