GENERAL INFO

Title: 000186716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 O 2
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: -1277.43806196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6666 -0.9039 -0.1277 6.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8104 -124.6403 -118.1972 1.4685 0.4479 1.2376

JOB |

Energies

Energy Value Units
SCF Done: -1277.43803984 Eh
Zero-point correction 0.255239 Eh
Thermal correction to Energy 0.272259 Eh
Thermal correction to Enthalpy 0.273203 Eh
Thermal correction to Gibbs Free Energy 0.205814 Eh
Sum of electronic and zero-point Energies -1277.182801 Eh
Sum of electronic and thermal Energies -1277.165781 Eh
Sum of electronic and thermal Enthalpies -1277.164837 Eh
Sum of electronic and thermal Free Energies -1277.232226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6731 0.8574 0.1129 6.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2293 -124.4210 -118.3827 -1.4033 -0.3783 1.5929

Report data Creative Commons License
This HTML file Creative Commons License