GENERAL INFO

Title: 000097471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 O 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: -600.056613660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7644 2.4609 0.6349 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7811 -75.4930 -76.0111 8.1353 1.7062 1.5465

JOB |

Energies

Energy Value Units
SCF Done: -600.056642423 Eh
Zero-point correction 0.189741 Eh
Thermal correction to Energy 0.201184 Eh
Thermal correction to Enthalpy 0.202129 Eh
Thermal correction to Gibbs Free Energy 0.150952 Eh
Sum of electronic and zero-point Energies -599.866901 Eh
Sum of electronic and thermal Energies -599.855458 Eh
Sum of electronic and thermal Enthalpies -599.854514 Eh
Sum of electronic and thermal Free Energies -599.905690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7790 -2.5058 -0.3967 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7474 -75.5020 -76.2716 -8.1289 -0.7956 1.6454

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