GENERAL INFO

Title: 000103610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -1544.29236359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2416 -1.7442 1.0386 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1044 -138.2960 -160.2918 4.1111 -13.2564 8.6940

JOB |

Energies

Energy Value Units
SCF Done: -1544.29231837 Eh
Zero-point correction 0.240116 Eh
Thermal correction to Energy 0.260355 Eh
Thermal correction to Enthalpy 0.261300 Eh
Thermal correction to Gibbs Free Energy 0.187438 Eh
Sum of electronic and zero-point Energies -1544.052202 Eh
Sum of electronic and thermal Energies -1544.031963 Eh
Sum of electronic and thermal Enthalpies -1544.031019 Eh
Sum of electronic and thermal Free Energies -1544.104880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3621 -1.5673 0.6246 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4790 -139.6872 -156.8857 5.2249 -13.2847 9.7843

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