GENERAL INFO

Title: 000155535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 F 3 N 4 O 6
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: -2845.66847705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5011 -1.4384 -1.1925 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6309 -201.6709 -185.9939 9.4963 4.0618 -4.1791

JOB |

Energies

Energy Value Units
SCF Done: -2845.66844115 Eh
Zero-point correction 0.171280 Eh
Thermal correction to Energy 0.197375 Eh
Thermal correction to Enthalpy 0.198320 Eh
Thermal correction to Gibbs Free Energy 0.112004 Eh
Sum of electronic and zero-point Energies -2845.497161 Eh
Sum of electronic and thermal Energies -2845.471066 Eh
Sum of electronic and thermal Enthalpies -2845.470122 Eh
Sum of electronic and thermal Free Energies -2845.556437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6836 1.7022 -0.1194 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1718 -198.2475 -187.6940 8.2757 1.8602 -5.9469

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