GENERAL INFO

Title: 000188249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1410.92091776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5461 1.8505 2.1862 7.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6623 -138.2646 -145.1707 3.9140 -6.1509 5.6988

JOB |

Energies

Energy Value Units
SCF Done: -1410.92088929 Eh
Zero-point correction 0.311616 Eh
Thermal correction to Energy 0.331057 Eh
Thermal correction to Enthalpy 0.332001 Eh
Thermal correction to Gibbs Free Energy 0.263112 Eh
Sum of electronic and zero-point Energies -1410.609273 Eh
Sum of electronic and thermal Energies -1410.589832 Eh
Sum of electronic and thermal Enthalpies -1410.588888 Eh
Sum of electronic and thermal Free Energies -1410.657777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5921 1.1395 2.5088 7.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0917 -137.9761 -144.3486 3.6471 -6.3827 5.8631

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