GENERAL INFO

Title: 000248906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FO2
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: -597.919584230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 3.4610 0.0802 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6430 -67.8121 -73.0668 1.3192 -5.2388 1.9091

JOB |

Energies

Energy Value Units
SCF Done: -597.919589727 Eh
Zero-point correction 0.159820 Eh
Thermal correction to Energy 0.170922 Eh
Thermal correction to Enthalpy 0.171867 Eh
Thermal correction to Gibbs Free Energy 0.121775 Eh
Sum of electronic and zero-point Energies -597.759770 Eh
Sum of electronic and thermal Energies -597.748667 Eh
Sum of electronic and thermal Enthalpies -597.747723 Eh
Sum of electronic and thermal Free Energies -597.797815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 -2.9077 1.9630 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0857 -71.5435 -70.9976 3.7035 2.6326 -3.0297

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