GENERAL INFO

Title: 000209289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 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: -1315.93949993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3658 7.8339 0.5616 11.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8733 -116.4317 -115.3654 15.1295 0.3589 -0.4592

JOB |

Energies

Energy Value Units
SCF Done: -1315.93952351 Eh
Zero-point correction 0.206843 Eh
Thermal correction to Energy 0.223624 Eh
Thermal correction to Enthalpy 0.224568 Eh
Thermal correction to Gibbs Free Energy 0.160541 Eh
Sum of electronic and zero-point Energies -1315.732680 Eh
Sum of electronic and thermal Energies -1315.715900 Eh
Sum of electronic and thermal Enthalpies -1315.714956 Eh
Sum of electronic and thermal Free Energies -1315.778983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1296 8.0724 -0.6444 11.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9054 -118.7265 -115.3829 -13.6876 0.3740 0.9562

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