GENERAL INFO

Title: 000202120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 F 1 O 2 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: -1137.13285008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3784 -4.3222 3.7503 6.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1367 -114.7055 -124.3162 -0.6208 6.2091 7.3528

JOB |

Energies

Energy Value Units
SCF Done: -1137.13285443 Eh
Zero-point correction 0.331175 Eh
Thermal correction to Energy 0.352603 Eh
Thermal correction to Enthalpy 0.353547 Eh
Thermal correction to Gibbs Free Energy 0.276757 Eh
Sum of electronic and zero-point Energies -1136.801680 Eh
Sum of electronic and thermal Energies -1136.780251 Eh
Sum of electronic and thermal Enthalpies -1136.779307 Eh
Sum of electronic and thermal Free Energies -1136.856098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5255 4.6429 3.2349 6.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1967 -116.4894 -122.1657 -2.5502 -6.7997 -7.7745

Report data Creative Commons License
This HTML file Creative Commons License