GENERAL INFO

Title: 000019207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 3 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: -2273.22182767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3328 2.9452 -0.3145 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9319 -160.3918 -163.9620 -15.6803 2.0843 0.2251

JOB |

Energies

Energy Value Units
SCF Done: -2273.22166373 Eh
Zero-point correction 0.251526 Eh
Thermal correction to Energy 0.273144 Eh
Thermal correction to Enthalpy 0.274088 Eh
Thermal correction to Gibbs Free Energy 0.197010 Eh
Sum of electronic and zero-point Energies -2272.970137 Eh
Sum of electronic and thermal Energies -2272.948520 Eh
Sum of electronic and thermal Enthalpies -2272.947576 Eh
Sum of electronic and thermal Free Energies -2273.024654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7668 2.3848 -0.0793 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2738 -151.5377 -163.8837 -19.3394 -0.0072 0.2833

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