GENERAL INFO

Title: 000188255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 3 O 3
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: -1353.65824816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 1.0383 4.0690 5.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6287 -120.9061 -134.9806 9.7161 18.7767 7.8329

JOB |

Energies

Energy Value Units
SCF Done: -1353.65823736 Eh
Zero-point correction 0.279226 Eh
Thermal correction to Energy 0.298777 Eh
Thermal correction to Enthalpy 0.299721 Eh
Thermal correction to Gibbs Free Energy 0.230755 Eh
Sum of electronic and zero-point Energies -1353.379012 Eh
Sum of electronic and thermal Energies -1353.359461 Eh
Sum of electronic and thermal Enthalpies -1353.358517 Eh
Sum of electronic and thermal Free Energies -1353.427483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6765 4.1139 1.7828 5.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4542 -118.9181 -132.2089 21.6841 5.5641 -6.6822

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