GENERAL INFO

Title: 000009555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 1 F 19 O 2
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: -2426.75811226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6611 0.6175 2.9214 3.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7138 -178.8807 -169.8238 1.2268 15.1944 5.9624

JOB |

Energies

Energy Value Units
SCF Done: -2426.75809785 Eh
Zero-point correction 0.122823 Eh
Thermal correction to Energy 0.153677 Eh
Thermal correction to Enthalpy 0.154621 Eh
Thermal correction to Gibbs Free Energy 0.059507 Eh
Sum of electronic and zero-point Energies -2426.635275 Eh
Sum of electronic and thermal Energies -2426.604421 Eh
Sum of electronic and thermal Enthalpies -2426.603477 Eh
Sum of electronic and thermal Free Energies -2426.698591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 0.2804 2.9592 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0827 -181.3810 -167.7762 -3.4065 -15.1419 -2.1633

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