GENERAL INFO

Title: 000174366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 F 1 O 5
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: -749.574804350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8341 -2.3877 -1.1202 4.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0939 -76.8289 -81.7069 -18.0126 -1.4896 -3.0601

JOB |

Energies

Energy Value Units
SCF Done: -749.574740098 Eh
Zero-point correction 0.202456 Eh
Thermal correction to Energy 0.217885 Eh
Thermal correction to Enthalpy 0.218829 Eh
Thermal correction to Gibbs Free Energy 0.159640 Eh
Sum of electronic and zero-point Energies -749.372284 Eh
Sum of electronic and thermal Energies -749.356855 Eh
Sum of electronic and thermal Enthalpies -749.355911 Eh
Sum of electronic and thermal Free Energies -749.415100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3121 1.4503 0.9794 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8692 -68.2801 -81.4965 17.2905 2.0338 -1.9250

Report data Creative Commons License
This HTML file Creative Commons License