GENERAL INFO

Title: 000182755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 1 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: -1701.16585551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5788 0.2293 -1.3183 6.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8244 -132.0490 -126.5893 -7.6461 -4.2878 4.1518

JOB |

Energies

Energy Value Units
SCF Done: -1701.16584408 Eh
Zero-point correction 0.200665 Eh
Thermal correction to Energy 0.217350 Eh
Thermal correction to Enthalpy 0.218294 Eh
Thermal correction to Gibbs Free Energy 0.153513 Eh
Sum of electronic and zero-point Energies -1700.965179 Eh
Sum of electronic and thermal Energies -1700.948494 Eh
Sum of electronic and thermal Enthalpies -1700.947550 Eh
Sum of electronic and thermal Free Energies -1701.012331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6468 -0.1274 -0.9322 6.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3790 -130.8548 -127.4291 -7.5269 -1.9748 5.2770

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