GENERAL INFO

Title: 000164690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 O 3
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: -712.312347869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9615 -0.1514 -3.0036 3.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0216 -71.8807 -89.4427 0.3450 6.7604 -0.9305

JOB |

Energies

Energy Value Units
SCF Done: -712.312363069 Eh
Zero-point correction 0.189323 Eh
Thermal correction to Energy 0.203083 Eh
Thermal correction to Enthalpy 0.204027 Eh
Thermal correction to Gibbs Free Energy 0.147722 Eh
Sum of electronic and zero-point Energies -712.123040 Eh
Sum of electronic and thermal Energies -712.109280 Eh
Sum of electronic and thermal Enthalpies -712.108336 Eh
Sum of electronic and thermal Free Energies -712.164641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0391 0.0479 2.9549 3.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8602 -71.8344 -90.0210 0.0949 6.3925 -0.2295

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