GENERAL INFO

Title: 000101367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 2 O 4
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: -2023.23958843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.8111 0.0003 0.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9015 -170.8550 -167.0391 0.0360 -9.6146 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -2023.23961793 Eh
Zero-point correction 0.284857 Eh
Thermal correction to Energy 0.309929 Eh
Thermal correction to Enthalpy 0.310873 Eh
Thermal correction to Gibbs Free Energy 0.221502 Eh
Sum of electronic and zero-point Energies -2022.954761 Eh
Sum of electronic and thermal Energies -2022.929689 Eh
Sum of electronic and thermal Enthalpies -2022.928745 Eh
Sum of electronic and thermal Free Energies -2023.018116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.8111 -0.0017 0.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1124 -170.4851 -165.8263 -0.0198 -8.9539 0.0081

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