GENERAL INFO

Title: 000179916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 2 F 6 N 3 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: -2518.74500669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -0.2765 3.1531 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6029 -193.2762 -178.3044 0.3156 3.7460 -7.9436

JOB |

Energies

Energy Value Units
SCF Done: -2518.74499197 Eh
Zero-point correction 0.182724 Eh
Thermal correction to Energy 0.208876 Eh
Thermal correction to Enthalpy 0.209820 Eh
Thermal correction to Gibbs Free Energy 0.122630 Eh
Sum of electronic and zero-point Energies -2518.562268 Eh
Sum of electronic and thermal Energies -2518.536116 Eh
Sum of electronic and thermal Enthalpies -2518.535172 Eh
Sum of electronic and thermal Free Energies -2518.622362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3761 -0.7832 -2.5818 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9053 -196.9857 -175.5232 0.8980 -4.2698 1.7807

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