GENERAL INFO

Title: 000254684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17FNO3P
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: -1454.25330817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 2.7958 3.0492 4.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9881 -148.4889 -152.0220 0.0141 0.0219 1.0024

JOB |

Energies

Energy Value Units
SCF Done: -1454.25327667 Eh
Zero-point correction 0.314599 Eh
Thermal correction to Energy 0.337287 Eh
Thermal correction to Enthalpy 0.338232 Eh
Thermal correction to Gibbs Free Energy 0.257990 Eh
Sum of electronic and zero-point Energies -1453.938677 Eh
Sum of electronic and thermal Energies -1453.915989 Eh
Sum of electronic and thermal Enthalpies -1453.915045 Eh
Sum of electronic and thermal Free Energies -1453.995287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 2.5796 3.2352 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9878 -148.5787 -152.2223 0.0039 -0.0039 1.1353

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