GENERAL INFO

Title: 000156435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 3 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: -1429.80391475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0883 0.7249 -0.0986 0.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3875 -143.8762 -135.5616 13.4026 1.2880 3.6223

JOB |

Energies

Energy Value Units
SCF Done: -1429.80394165 Eh
Zero-point correction 0.291825 Eh
Thermal correction to Energy 0.311662 Eh
Thermal correction to Enthalpy 0.312606 Eh
Thermal correction to Gibbs Free Energy 0.241675 Eh
Sum of electronic and zero-point Energies -1429.512116 Eh
Sum of electronic and thermal Energies -1429.492280 Eh
Sum of electronic and thermal Enthalpies -1429.491336 Eh
Sum of electronic and thermal Free Energies -1429.562266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1117 -0.7107 0.1610 0.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3979 -143.9837 -136.2223 -12.1214 0.4382 3.9636

Report data Creative Commons License
This HTML file Creative Commons License