GENERAL INFO

Title: 000182003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -906.428086130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5712 1.0565 2.8971 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5070 -79.0354 -88.3517 10.6321 8.8457 1.0813

JOB |

Energies

Energy Value Units
SCF Done: -906.428084048 Eh
Zero-point correction 0.250804 Eh
Thermal correction to Energy 0.267327 Eh
Thermal correction to Enthalpy 0.268271 Eh
Thermal correction to Gibbs Free Energy 0.206091 Eh
Sum of electronic and zero-point Energies -906.177280 Eh
Sum of electronic and thermal Energies -906.160757 Eh
Sum of electronic and thermal Enthalpies -906.159813 Eh
Sum of electronic and thermal Free Energies -906.221993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6236 -0.4805 -3.0188 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8844 -82.2201 -84.0991 -8.4119 -10.6424 1.9796

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