GENERAL INFO

Title: 000063439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 4 O 1
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: -1257.55420008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9910 7.3878 -2.7024 9.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7427 -121.8287 -120.2296 4.8663 -7.1691 0.1657

JOB |

Energies

Energy Value Units
SCF Done: -1257.55409238 Eh
Zero-point correction 0.267468 Eh
Thermal correction to Energy 0.284340 Eh
Thermal correction to Enthalpy 0.285284 Eh
Thermal correction to Gibbs Free Energy 0.221509 Eh
Sum of electronic and zero-point Energies -1257.286624 Eh
Sum of electronic and thermal Energies -1257.269753 Eh
Sum of electronic and thermal Enthalpies -1257.268809 Eh
Sum of electronic and thermal Free Energies -1257.332583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9962 -7.8573 -0.3040 9.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7368 -122.4712 -119.8511 5.4255 4.6091 1.6353

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