GENERAL INFO

Title: 000054956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1417.37522100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5143 1.8619 -1.8416 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0070 -136.0545 -139.0675 -10.8378 -4.4040 1.3213

JOB |

Energies

Energy Value Units
SCF Done: -1417.37521583 Eh
Zero-point correction 0.367753 Eh
Thermal correction to Energy 0.391708 Eh
Thermal correction to Enthalpy 0.392653 Eh
Thermal correction to Gibbs Free Energy 0.311448 Eh
Sum of electronic and zero-point Energies -1417.007462 Eh
Sum of electronic and thermal Energies -1416.983507 Eh
Sum of electronic and thermal Enthalpies -1416.982563 Eh
Sum of electronic and thermal Free Energies -1417.063768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -1.6469 -2.0379 2.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9375 -135.1263 -139.0582 -11.6791 3.0548 -1.4373

Report data Creative Commons License
This HTML file Creative Commons License