GENERAL INFO

Title: 000170010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 3 O 2
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: -1429.59882904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 -7.0948 0.0587 7.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2038 -169.3881 -146.2042 -11.1457 3.0627 6.4267

JOB |

Energies

Energy Value Units
SCF Done: -1429.59872020 Eh
Zero-point correction 0.273784 Eh
Thermal correction to Energy 0.294579 Eh
Thermal correction to Enthalpy 0.295523 Eh
Thermal correction to Gibbs Free Energy 0.221595 Eh
Sum of electronic and zero-point Energies -1429.324936 Eh
Sum of electronic and thermal Energies -1429.304142 Eh
Sum of electronic and thermal Enthalpies -1429.303197 Eh
Sum of electronic and thermal Free Energies -1429.377125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9406 3.8731 -0.3495 7.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2555 -139.5561 -146.9473 -30.6456 5.2346 5.2817

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