GENERAL INFO

Title: 000152235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 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: -1316.44103281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4335 -6.2293 -2.8516 8.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7227 -125.7644 -128.1762 1.5131 -0.5990 -2.9023

JOB |

Energies

Energy Value Units
SCF Done: -1316.44100914 Eh
Zero-point correction 0.266710 Eh
Thermal correction to Energy 0.285317 Eh
Thermal correction to Enthalpy 0.286261 Eh
Thermal correction to Gibbs Free Energy 0.218235 Eh
Sum of electronic and zero-point Energies -1316.174300 Eh
Sum of electronic and thermal Energies -1316.155693 Eh
Sum of electronic and thermal Enthalpies -1316.154748 Eh
Sum of electronic and thermal Free Energies -1316.222774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4233 5.3514 2.5625 8.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4969 -124.7675 -127.5257 -1.1178 1.2573 -2.8549

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