GENERAL INFO

Title: 000090521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 1
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: -1263.54689002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2152 -1.9362 0.4252 3.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5868 -124.8716 -119.5127 18.4747 -0.8320 -2.5561

JOB |

Energies

Energy Value Units
SCF Done: -1263.54682717 Eh
Zero-point correction 0.295444 Eh
Thermal correction to Energy 0.314318 Eh
Thermal correction to Enthalpy 0.315262 Eh
Thermal correction to Gibbs Free Energy 0.244555 Eh
Sum of electronic and zero-point Energies -1263.251384 Eh
Sum of electronic and thermal Energies -1263.232509 Eh
Sum of electronic and thermal Enthalpies -1263.231565 Eh
Sum of electronic and thermal Free Energies -1263.302272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1686 1.9775 0.5617 3.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8250 -124.4294 -119.1654 18.3307 3.6399 1.5845

Report data Creative Commons License
This HTML file Creative Commons License