GENERAL INFO

Title: 000133714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 3 N 1 O 4 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: -1534.98384384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6878 5.7233 -3.4035 8.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4104 -146.3589 -133.5641 4.3488 -5.4946 -8.0640

JOB |

Energies

Energy Value Units
SCF Done: -1534.98384075 Eh
Zero-point correction 0.228300 Eh
Thermal correction to Energy 0.249187 Eh
Thermal correction to Enthalpy 0.250132 Eh
Thermal correction to Gibbs Free Energy 0.175676 Eh
Sum of electronic and zero-point Energies -1534.755541 Eh
Sum of electronic and thermal Energies -1534.734653 Eh
Sum of electronic and thermal Enthalpies -1534.733709 Eh
Sum of electronic and thermal Free Energies -1534.808165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6297 5.7362 3.4605 8.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4170 -148.1184 -133.1244 -5.9165 -5.6064 7.4418

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