GENERAL INFO

Title: 000157051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 6 O 3
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: -1670.61185515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8328 -2.5541 3.6079 6.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3976 -161.0278 -155.6511 32.7469 8.2202 -4.5559

JOB |

Energies

Energy Value Units
SCF Done: -1670.61175125 Eh
Zero-point correction 0.330783 Eh
Thermal correction to Energy 0.354205 Eh
Thermal correction to Enthalpy 0.355149 Eh
Thermal correction to Gibbs Free Energy 0.274041 Eh
Sum of electronic and zero-point Energies -1670.280968 Eh
Sum of electronic and thermal Energies -1670.257546 Eh
Sum of electronic and thermal Enthalpies -1670.256602 Eh
Sum of electronic and thermal Free Energies -1670.337711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2500 1.4149 3.6510 6.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1224 -151.2807 -154.8885 28.0572 -6.8912 3.6338

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