GENERAL INFO

Title: 000088706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1447.28851015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 3.6473 1.0060 3.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6317 -156.8140 -130.2590 -14.0048 -4.9482 -1.8688

JOB |

Energies

Energy Value Units
SCF Done: -1447.28845904 Eh
Zero-point correction 0.233850 Eh
Thermal correction to Energy 0.252990 Eh
Thermal correction to Enthalpy 0.253934 Eh
Thermal correction to Gibbs Free Energy 0.183069 Eh
Sum of electronic and zero-point Energies -1447.054609 Eh
Sum of electronic and thermal Energies -1447.035469 Eh
Sum of electronic and thermal Enthalpies -1447.034525 Eh
Sum of electronic and thermal Free Energies -1447.105390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -3.7052 0.9396 3.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9283 -144.2391 -130.6945 -23.3760 5.1871 0.8210

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