GENERAL INFO

Title: 000007871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -749.425202973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2356 2.8744 1.3153 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3503 -59.1640 -61.6324 9.4570 -0.6489 -2.6996

JOB |

Energies

Energy Value Units
SCF Done: -749.425194170 Eh
Zero-point correction 0.140572 Eh
Thermal correction to Energy 0.151571 Eh
Thermal correction to Enthalpy 0.152515 Eh
Thermal correction to Gibbs Free Energy 0.103549 Eh
Sum of electronic and zero-point Energies -749.284622 Eh
Sum of electronic and thermal Energies -749.273623 Eh
Sum of electronic and thermal Enthalpies -749.272679 Eh
Sum of electronic and thermal Free Energies -749.321645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.6728 2.6080 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6150 -62.3177 -56.6238 3.7595 -7.7404 0.0750

Report data Creative Commons License
This HTML file Creative Commons License