GENERAL INFO

Title: 000106193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 11 N 1 O 6 P 1 S 1
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: -2690.87767854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9439 0.1829 2.0877 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1970 -175.2393 -191.3304 13.3348 -7.2689 2.4066

JOB |

Energies

Energy Value Units
SCF Done: -2690.87763027 Eh
Zero-point correction 0.225129 Eh
Thermal correction to Energy 0.259276 Eh
Thermal correction to Enthalpy 0.260220 Eh
Thermal correction to Gibbs Free Energy 0.153910 Eh
Sum of electronic and zero-point Energies -2690.652502 Eh
Sum of electronic and thermal Energies -2690.618354 Eh
Sum of electronic and thermal Enthalpies -2690.617410 Eh
Sum of electronic and thermal Free Energies -2690.723720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 -1.5101 -1.4656 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6839 -179.7004 -187.0567 -4.8621 14.5764 -7.8015

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