GENERAL INFO

Title: 000164580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 N 2 O 8 P 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: -1738.72931271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5001 -6.3588 -5.0563 8.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3185 -148.0812 -147.2873 2.3199 -20.2861 1.2845

JOB |

Energies

Energy Value Units
SCF Done: -1738.72926778 Eh
Zero-point correction 0.239668 Eh
Thermal correction to Energy 0.263803 Eh
Thermal correction to Enthalpy 0.264747 Eh
Thermal correction to Gibbs Free Energy 0.184021 Eh
Sum of electronic and zero-point Energies -1738.489600 Eh
Sum of electronic and thermal Energies -1738.465465 Eh
Sum of electronic and thermal Enthalpies -1738.464521 Eh
Sum of electronic and thermal Free Energies -1738.545247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2955 6.3466 4.7654 8.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4807 -145.0810 -147.2099 -0.2742 18.4998 -0.7948

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