GENERAL INFO

Title: 000126182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1274.54636400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7641 -5.8447 -0.8605 7.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9029 -97.0860 -121.9633 -2.3383 10.6970 4.0675

JOB |

Energies

Energy Value Units
SCF Done: -1274.54636596 Eh
Zero-point correction 0.260629 Eh
Thermal correction to Energy 0.279213 Eh
Thermal correction to Enthalpy 0.280157 Eh
Thermal correction to Gibbs Free Energy 0.212930 Eh
Sum of electronic and zero-point Energies -1274.285737 Eh
Sum of electronic and thermal Energies -1274.267153 Eh
Sum of electronic and thermal Enthalpies -1274.266209 Eh
Sum of electronic and thermal Free Energies -1274.333436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6799 -3.5993 -0.1598 7.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0900 -97.9642 -125.0390 5.2580 10.4497 0.3695

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