GENERAL INFO

Title: 000169520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -1816.52847496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -2.5453 -0.1547 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8439 -136.4864 -151.2792 9.5020 0.7306 1.1747

JOB |

Energies

Energy Value Units
SCF Done: -1816.52846141 Eh
Zero-point correction 0.239629 Eh
Thermal correction to Energy 0.258314 Eh
Thermal correction to Enthalpy 0.259259 Eh
Thermal correction to Gibbs Free Energy 0.188971 Eh
Sum of electronic and zero-point Energies -1816.288832 Eh
Sum of electronic and thermal Energies -1816.270147 Eh
Sum of electronic and thermal Enthalpies -1816.269203 Eh
Sum of electronic and thermal Free Energies -1816.339490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3432 2.5556 -0.0008 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9389 -134.9218 -151.3665 -9.7959 -0.1398 0.2750

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