GENERAL INFO

Title: 000148494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 5 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: -2000.51544862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6480 3.0534 -1.5316 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3305 -164.9797 -166.9945 -7.6079 -0.6622 3.8247

JOB |

Energies

Energy Value Units
SCF Done: -2000.51547061 Eh
Zero-point correction 0.305808 Eh
Thermal correction to Energy 0.329844 Eh
Thermal correction to Enthalpy 0.330788 Eh
Thermal correction to Gibbs Free Energy 0.249406 Eh
Sum of electronic and zero-point Energies -2000.209662 Eh
Sum of electronic and thermal Energies -2000.185627 Eh
Sum of electronic and thermal Enthalpies -2000.184683 Eh
Sum of electronic and thermal Free Energies -2000.266064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2706 -3.5899 -1.1819 4.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4977 -166.4864 -165.1475 -6.5517 2.9096 -3.3222

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