GENERAL INFO

Title: 000103863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 19 O 5 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: -3073.66285555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9468 -2.1729 0.9756 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7217 -228.6361 -213.9912 -19.0424 4.8041 -4.7328

JOB |

Energies

Energy Value Units
SCF Done: -3073.66282671 Eh
Zero-point correction 0.224749 Eh
Thermal correction to Energy 0.263756 Eh
Thermal correction to Enthalpy 0.264700 Eh
Thermal correction to Gibbs Free Energy 0.150981 Eh
Sum of electronic and zero-point Energies -3073.438077 Eh
Sum of electronic and thermal Energies -3073.399071 Eh
Sum of electronic and thermal Enthalpies -3073.398127 Eh
Sum of electronic and thermal Free Energies -3073.511845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0140 -1.9471 -1.1022 5.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6218 -230.4044 -213.4396 16.8634 6.0299 3.7257

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