GENERAL INFO

Title: 000164581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 3 N 2 O 14 P 3
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: -2873.14079628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2158 2.0730 0.8662 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2610 -225.7680 -195.2338 -3.7901 -0.2190 -6.4136

JOB |

Energies

Energy Value Units
SCF Done: -2873.14068536 Eh
Zero-point correction 0.284117 Eh
Thermal correction to Energy 0.318582 Eh
Thermal correction to Enthalpy 0.319526 Eh
Thermal correction to Gibbs Free Energy 0.216247 Eh
Sum of electronic and zero-point Energies -2872.856569 Eh
Sum of electronic and thermal Energies -2872.822104 Eh
Sum of electronic and thermal Enthalpies -2872.821159 Eh
Sum of electronic and thermal Free Energies -2872.924439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4180 2.0977 0.7202 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7458 -226.4211 -194.5897 -4.2134 -2.1759 -4.5642

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