GENERAL INFO

Title: 000141460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 F 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: -756.131133328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 -2.7032 -0.1767 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8306 -76.6086 -72.6301 -0.0161 -0.1533 -0.0878

JOB |

Energies

Energy Value Units
SCF Done: -756.131156721 Eh
Zero-point correction 0.242532 Eh
Thermal correction to Energy 0.256895 Eh
Thermal correction to Enthalpy 0.257840 Eh
Thermal correction to Gibbs Free Energy 0.203406 Eh
Sum of electronic and zero-point Energies -755.888625 Eh
Sum of electronic and thermal Energies -755.874261 Eh
Sum of electronic and thermal Enthalpies -755.873317 Eh
Sum of electronic and thermal Free Energies -755.927751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0558 2.6970 0.2491 2.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8295 -76.4889 -72.6531 -0.1043 0.0881 -0.2590

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