GENERAL INFO

Title: 000106138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 6 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: -2091.52994303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3237 0.0101 0.5949 7.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9130 -198.8779 -184.3530 -3.9358 2.8976 -15.7209

JOB |

Energies

Energy Value Units
SCF Done: -2091.52986764 Eh
Zero-point correction 0.293444 Eh
Thermal correction to Energy 0.320182 Eh
Thermal correction to Enthalpy 0.321126 Eh
Thermal correction to Gibbs Free Energy 0.230551 Eh
Sum of electronic and zero-point Energies -2091.236424 Eh
Sum of electronic and thermal Energies -2091.209686 Eh
Sum of electronic and thermal Enthalpies -2091.208742 Eh
Sum of electronic and thermal Free Energies -2091.299316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3232 -0.3095 -0.5174 7.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5966 -206.0328 -177.0586 -0.3498 -3.7530 9.5042

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