GENERAL INFO

Title: 000015955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 4 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: -2660.37441509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1124 0.3608 1.3774 2.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7601 -156.2471 -164.0388 -2.5300 -1.1948 1.0171

JOB |

Energies

Energy Value Units
SCF Done: -2660.37441489 Eh
Zero-point correction 0.231764 Eh
Thermal correction to Energy 0.253667 Eh
Thermal correction to Enthalpy 0.254611 Eh
Thermal correction to Gibbs Free Energy 0.177971 Eh
Sum of electronic and zero-point Energies -2660.142650 Eh
Sum of electronic and thermal Energies -2660.120748 Eh
Sum of electronic and thermal Enthalpies -2660.119803 Eh
Sum of electronic and thermal Free Energies -2660.196444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 -0.2276 -1.3624 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5508 -156.4624 -163.9113 2.8570 1.0100 2.0418

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