GENERAL INFO

Title: 000110062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 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: -1665.21447203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4569 5.8566 -0.6363 5.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6132 -132.2089 -132.0408 0.1331 3.1541 -4.9284

JOB |

Energies

Energy Value Units
SCF Done: -1665.21443697 Eh
Zero-point correction 0.222047 Eh
Thermal correction to Energy 0.240128 Eh
Thermal correction to Enthalpy 0.241072 Eh
Thermal correction to Gibbs Free Energy 0.171191 Eh
Sum of electronic and zero-point Energies -1664.992390 Eh
Sum of electronic and thermal Energies -1664.974309 Eh
Sum of electronic and thermal Enthalpies -1664.973365 Eh
Sum of electronic and thermal Free Energies -1665.043246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 5.5877 1.7300 5.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0212 -124.9013 -135.2240 0.2711 5.8397 -2.7450

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