GENERAL INFO

Title: 000002820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 4
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: -1335.76913107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5705 3.7601 -0.0290 7.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8856 -130.0865 -140.5952 -9.5855 5.9651 0.2396

JOB |

Energies

Energy Value Units
SCF Done: -1335.76912458 Eh
Zero-point correction 0.309358 Eh
Thermal correction to Energy 0.327568 Eh
Thermal correction to Enthalpy 0.328513 Eh
Thermal correction to Gibbs Free Energy 0.262956 Eh
Sum of electronic and zero-point Energies -1335.459767 Eh
Sum of electronic and thermal Energies -1335.441556 Eh
Sum of electronic and thermal Enthalpies -1335.440612 Eh
Sum of electronic and thermal Free Energies -1335.506169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1111 -4.4680 0.0667 7.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2475 -129.8211 -139.0805 10.0517 -4.8543 0.6673

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