GENERAL INFO

Title: 000035026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 4 O 2
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: -1332.70389425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3926 0.5050 0.0342 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8507 -110.9337 -126.0753 18.8862 0.1959 0.1604

JOB |

Energies

Energy Value Units
SCF Done: -1332.70386133 Eh
Zero-point correction 0.268563 Eh
Thermal correction to Energy 0.288020 Eh
Thermal correction to Enthalpy 0.288965 Eh
Thermal correction to Gibbs Free Energy 0.218637 Eh
Sum of electronic and zero-point Energies -1332.435299 Eh
Sum of electronic and thermal Energies -1332.415841 Eh
Sum of electronic and thermal Enthalpies -1332.414897 Eh
Sum of electronic and thermal Free Energies -1332.485224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 0.0799 0.0208 3.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5723 -104.8264 -126.0778 -16.9325 0.0251 0.0116

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