GENERAL INFO

Title: 000124595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 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: -1280.52363420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4598 3.7176 0.6921 4.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4360 -138.7652 -126.8370 11.1048 0.2327 -1.4027

JOB |

Energies

Energy Value Units
SCF Done: -1280.52362363 Eh
Zero-point correction 0.291173 Eh
Thermal correction to Energy 0.309548 Eh
Thermal correction to Enthalpy 0.310492 Eh
Thermal correction to Gibbs Free Energy 0.241810 Eh
Sum of electronic and zero-point Energies -1280.232451 Eh
Sum of electronic and thermal Energies -1280.214076 Eh
Sum of electronic and thermal Enthalpies -1280.213132 Eh
Sum of electronic and thermal Free Energies -1280.281814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3707 -2.9019 0.7537 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8896 -132.2904 -126.8339 9.6661 -0.5715 1.7171

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