GENERAL INFO

Title: 000149535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 7 Cl 4 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: -2730.18742429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5503 1.2867 -1.5518 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3267 -174.7738 -160.2460 6.0740 5.3978 5.8217

JOB |

Energies

Energy Value Units
SCF Done: -2730.18744737 Eh
Zero-point correction 0.197191 Eh
Thermal correction to Energy 0.219165 Eh
Thermal correction to Enthalpy 0.220110 Eh
Thermal correction to Gibbs Free Energy 0.143011 Eh
Sum of electronic and zero-point Energies -2729.990257 Eh
Sum of electronic and thermal Energies -2729.968282 Eh
Sum of electronic and thermal Enthalpies -2729.967338 Eh
Sum of electronic and thermal Free Energies -2730.044436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 0.5146 -2.0024 3.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4448 -179.8965 -162.4924 -18.5689 6.2848 -6.0427

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