GENERAL INFO

Title: 000195719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1317.18259973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4269 0.1835 0.7505 0.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5831 -102.7740 -122.0160 -23.9587 -4.1944 0.6257

JOB |

Energies

Energy Value Units
SCF Done: -1317.18251099 Eh
Zero-point correction 0.228320 Eh
Thermal correction to Energy 0.245586 Eh
Thermal correction to Enthalpy 0.246531 Eh
Thermal correction to Gibbs Free Energy 0.181480 Eh
Sum of electronic and zero-point Energies -1316.954191 Eh
Sum of electronic and thermal Energies -1316.936925 Eh
Sum of electronic and thermal Enthalpies -1316.935980 Eh
Sum of electronic and thermal Free Energies -1317.001031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 -0.0646 -0.7385 0.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5425 -92.1053 -121.7586 18.1760 4.0317 2.3785

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