GENERAL INFO

Title: 000004128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -1334.51485717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 5.3025 -1.3947 5.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2707 -129.8086 -160.5560 3.1495 2.7003 3.9920

JOB |

Energies

Energy Value Units
SCF Done: -1334.51484855 Eh
Zero-point correction 0.490002 Eh
Thermal correction to Energy 0.519981 Eh
Thermal correction to Enthalpy 0.520925 Eh
Thermal correction to Gibbs Free Energy 0.424908 Eh
Sum of electronic and zero-point Energies -1334.024847 Eh
Sum of electronic and thermal Energies -1333.994868 Eh
Sum of electronic and thermal Enthalpies -1333.993923 Eh
Sum of electronic and thermal Free Energies -1334.089940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 -5.3138 1.3604 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9915 -131.7078 -160.7306 -3.3391 -2.3424 4.8182

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