GENERAL INFO

Title: 000152116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 1 O 4
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: -1852.63700179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 -0.3556 -4.1210 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5496 -138.7520 -133.9885 12.2029 1.5529 9.8904

JOB |

Energies

Energy Value Units
SCF Done: -1852.63697164 Eh
Zero-point correction 0.230195 Eh
Thermal correction to Energy 0.250330 Eh
Thermal correction to Enthalpy 0.251275 Eh
Thermal correction to Gibbs Free Energy 0.177167 Eh
Sum of electronic and zero-point Energies -1852.406776 Eh
Sum of electronic and thermal Energies -1852.386641 Eh
Sum of electronic and thermal Enthalpies -1852.385697 Eh
Sum of electronic and thermal Free Energies -1852.459805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 1.8582 -3.6983 4.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4541 -127.3240 -140.7646 7.2801 6.0068 -8.2683

Report data Creative Commons License
This HTML file Creative Commons License