GENERAL INFO

Title: 000179915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109847
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: -2518.73945791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 1.4101 0.8608 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2321 -192.6272 -181.7522 -6.8366 4.0572 6.9464

JOB |

Energies

Energy Value Units
SCF Done: -2518.73942975 Eh
Zero-point correction 0.182635 Eh
Thermal correction to Energy 0.208749 Eh
Thermal correction to Enthalpy 0.209693 Eh
Thermal correction to Gibbs Free Energy 0.121150 Eh
Sum of electronic and zero-point Energies -2518.556794 Eh
Sum of electronic and thermal Energies -2518.530681 Eh
Sum of electronic and thermal Enthalpies -2518.529737 Eh
Sum of electronic and thermal Free Energies -2518.618280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4342 0.3672 -1.5747 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1564 -192.7198 -179.6996 6.5967 -0.6264 4.8050

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