GENERAL INFO

Title: 000170716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 1 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: -1583.54955138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3001 -1.3575 0.5034 3.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3003 -161.4038 -152.5929 6.0966 6.3975 -1.2950

JOB |

Energies

Energy Value Units
SCF Done: -1583.54951597 Eh
Zero-point correction 0.269595 Eh
Thermal correction to Energy 0.290610 Eh
Thermal correction to Enthalpy 0.291554 Eh
Thermal correction to Gibbs Free Energy 0.217950 Eh
Sum of electronic and zero-point Energies -1583.279921 Eh
Sum of electronic and thermal Energies -1583.258906 Eh
Sum of electronic and thermal Enthalpies -1583.257962 Eh
Sum of electronic and thermal Free Energies -1583.331566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2330 -1.5636 -0.2955 3.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8712 -160.9682 -153.1094 -4.7253 7.3820 3.0767

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