GENERAL INFO

Title: 000067752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 F 1 O 3 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: -824.551463870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7117 -4.5282 -0.8457 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8875 -68.1553 -65.2192 -1.2440 -0.9972 -1.2011

JOB |

Energies

Energy Value Units
SCF Done: -824.551456302 Eh
Zero-point correction 0.144900 Eh
Thermal correction to Energy 0.157209 Eh
Thermal correction to Enthalpy 0.158154 Eh
Thermal correction to Gibbs Free Energy 0.104359 Eh
Sum of electronic and zero-point Energies -824.406557 Eh
Sum of electronic and thermal Energies -824.394247 Eh
Sum of electronic and thermal Enthalpies -824.393303 Eh
Sum of electronic and thermal Free Energies -824.447097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6913 -4.4376 1.2471 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8662 -67.3088 -65.6399 1.0079 -1.0715 1.6776

Report data Creative Commons License
This HTML file Creative Commons License