GENERAL INFO

Title: 000096883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 5 N 1 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: -3045.75815206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 3.4262 -0.4751 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2608 -166.6905 -164.7221 1.2407 2.6420 -10.8737

JOB |

Energies

Energy Value Units
SCF Done: -3045.75811418 Eh
Zero-point correction 0.238026 Eh
Thermal correction to Energy 0.260058 Eh
Thermal correction to Enthalpy 0.261003 Eh
Thermal correction to Gibbs Free Energy 0.185474 Eh
Sum of electronic and zero-point Energies -3045.520088 Eh
Sum of electronic and thermal Energies -3045.498056 Eh
Sum of electronic and thermal Enthalpies -3045.497112 Eh
Sum of electronic and thermal Free Energies -3045.572640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 3.4525 0.5548 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2348 -168.2661 -164.0698 -0.6112 3.1086 11.3372

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