GENERAL INFO

Title: 000070054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 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: -1681.18121469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 -5.0576 -1.1261 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5404 -142.1641 -127.5347 6.2594 4.5889 -1.6899

JOB |

Energies

Energy Value Units
SCF Done: -1681.18120253 Eh
Zero-point correction 0.208454 Eh
Thermal correction to Energy 0.226985 Eh
Thermal correction to Enthalpy 0.227929 Eh
Thermal correction to Gibbs Free Energy 0.160235 Eh
Sum of electronic and zero-point Energies -1680.972749 Eh
Sum of electronic and thermal Energies -1680.954217 Eh
Sum of electronic and thermal Enthalpies -1680.953273 Eh
Sum of electronic and thermal Free Energies -1681.020968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8905 -5.3086 -0.0508 5.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7302 -141.0543 -127.5961 9.5053 2.9456 1.2677

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