GENERAL INFO

Title: 000141514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 F 3 N 6 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: -1889.90419133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0813 -0.0042 7.1509 7.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2580 -111.1671 -144.4614 -0.0472 -0.4716 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1889.90420455 Eh
Zero-point correction 0.269168 Eh
Thermal correction to Energy 0.294012 Eh
Thermal correction to Enthalpy 0.294956 Eh
Thermal correction to Gibbs Free Energy 0.212949 Eh
Sum of electronic and zero-point Energies -1889.635037 Eh
Sum of electronic and thermal Energies -1889.610192 Eh
Sum of electronic and thermal Enthalpies -1889.609248 Eh
Sum of electronic and thermal Free Energies -1889.691255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 0.0128 -7.1514 7.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1945 -111.2256 -143.0154 -0.0576 -0.0316 -0.0100

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