GENERAL INFO

Title: 000105326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16 Cl 2 N 2 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: -2254.75666066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4247 1.2975 -0.0712 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7982 -212.7360 -211.7216 -2.1055 -14.7984 0.9838

JOB |

Energies

Energy Value Units
SCF Done: -2254.75666570 Eh
Zero-point correction 0.357898 Eh
Thermal correction to Energy 0.386034 Eh
Thermal correction to Enthalpy 0.386978 Eh
Thermal correction to Gibbs Free Energy 0.293831 Eh
Sum of electronic and zero-point Energies -2254.398768 Eh
Sum of electronic and thermal Energies -2254.370632 Eh
Sum of electronic and thermal Enthalpies -2254.369688 Eh
Sum of electronic and thermal Free Energies -2254.462835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 1.2952 -0.0300 1.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8305 -212.4383 -210.5209 0.1938 -18.3036 -0.8048

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