GENERAL INFO

Title: 000183324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 5
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: -1237.70173151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2901 -2.4771 3.7024 5.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7173 -113.8716 -115.7963 13.7503 -14.3616 0.5940

JOB |

Energies

Energy Value Units
SCF Done: -1237.70171331 Eh
Zero-point correction 0.276930 Eh
Thermal correction to Energy 0.295590 Eh
Thermal correction to Enthalpy 0.296535 Eh
Thermal correction to Gibbs Free Energy 0.227575 Eh
Sum of electronic and zero-point Energies -1237.424783 Eh
Sum of electronic and thermal Energies -1237.406123 Eh
Sum of electronic and thermal Enthalpies -1237.405179 Eh
Sum of electronic and thermal Free Energies -1237.474138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 4.8680 -0.2136 5.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6413 -119.1497 -114.5175 17.4515 -3.8345 2.1179

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