GENERAL INFO

Title: 000034124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21480
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: -1416.16966602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -5.3658 -1.5453 5.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3433 -127.5729 -134.5802 3.6189 -0.7955 7.0398

JOB |

Energies

Energy Value Units
SCF Done: -1416.16959570 Eh
Zero-point correction 0.347516 Eh
Thermal correction to Energy 0.369679 Eh
Thermal correction to Enthalpy 0.370623 Eh
Thermal correction to Gibbs Free Energy 0.291991 Eh
Sum of electronic and zero-point Energies -1415.822080 Eh
Sum of electronic and thermal Energies -1415.799917 Eh
Sum of electronic and thermal Enthalpies -1415.798973 Eh
Sum of electronic and thermal Free Energies -1415.877605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9665 5.3891 0.3664 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4512 -124.2360 -138.8653 6.2439 3.1234 -4.1332

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