GENERAL INFO

Title: 000125545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 F 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: -2511.17178702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 -0.9399 0.9344 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3835 -167.2193 -179.7296 -2.2138 17.2708 -1.1660

JOB |

Energies

Energy Value Units
SCF Done: -2511.17170935 Eh
Zero-point correction 0.236643 Eh
Thermal correction to Energy 0.264747 Eh
Thermal correction to Enthalpy 0.265691 Eh
Thermal correction to Gibbs Free Energy 0.180026 Eh
Sum of electronic and zero-point Energies -2510.935066 Eh
Sum of electronic and thermal Energies -2510.906962 Eh
Sum of electronic and thermal Enthalpies -2510.906018 Eh
Sum of electronic and thermal Free Energies -2510.991683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6455 -0.4082 -1.0967 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3458 -167.5874 -178.3857 -1.6785 18.1768 -0.9594

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