GENERAL INFO

Title: 000041369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 O 1 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: -904.997242834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0451 -1.8437 -4.6406 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9541 -85.9583 -93.3058 1.6187 6.3676 -3.8560

JOB |

Energies

Energy Value Units
SCF Done: -904.997208729 Eh
Zero-point correction 0.216123 Eh
Thermal correction to Energy 0.230526 Eh
Thermal correction to Enthalpy 0.231470 Eh
Thermal correction to Gibbs Free Energy 0.175054 Eh
Sum of electronic and zero-point Energies -904.781086 Eh
Sum of electronic and thermal Energies -904.766683 Eh
Sum of electronic and thermal Enthalpies -904.765739 Eh
Sum of electronic and thermal Free Energies -904.822155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 2.9476 4.1383 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7534 -87.5875 -91.8969 3.3477 3.1414 -5.0134

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