GENERAL INFO

Title: 000091968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 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: -1756.45964547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7021 0.9962 1.8406 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1282 -125.1475 -139.0798 0.5146 -0.1316 6.1919

JOB |

Energies

Energy Value Units
SCF Done: -1756.45959370 Eh
Zero-point correction 0.218379 Eh
Thermal correction to Energy 0.236040 Eh
Thermal correction to Enthalpy 0.236985 Eh
Thermal correction to Gibbs Free Energy 0.173219 Eh
Sum of electronic and zero-point Energies -1756.241215 Eh
Sum of electronic and thermal Energies -1756.223553 Eh
Sum of electronic and thermal Enthalpies -1756.222609 Eh
Sum of electronic and thermal Free Energies -1756.286375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 1.0590 1.8740 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8781 -124.9627 -138.9337 0.0396 -0.6361 6.2700

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