GENERAL INFO

Title: 000003033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 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: -1664.29623037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3870 -0.0476 -0.2532 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9243 -118.9736 -126.4675 4.7688 2.4278 3.2814

JOB |

Energies

Energy Value Units
SCF Done: -1664.29615225 Eh
Zero-point correction 0.216891 Eh
Thermal correction to Energy 0.233973 Eh
Thermal correction to Enthalpy 0.234918 Eh
Thermal correction to Gibbs Free Energy 0.170109 Eh
Sum of electronic and zero-point Energies -1664.079261 Eh
Sum of electronic and thermal Energies -1664.062179 Eh
Sum of electronic and thermal Enthalpies -1664.061235 Eh
Sum of electronic and thermal Free Energies -1664.126043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 -0.0119 -0.2267 0.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8611 -121.1210 -124.2951 5.1249 -1.8663 -4.6395

Report data Creative Commons License
This HTML file Creative Commons License