GENERAL INFO

Title: 000089433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -522.771025792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0570 3.6818 -0.3287 5.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8158 -61.7259 -65.2176 7.8872 -2.0904 1.2625

JOB |

Energies

Energy Value Units
SCF Done: -522.771025804 Eh
Zero-point correction 0.155406 Eh
Thermal correction to Energy 0.165516 Eh
Thermal correction to Enthalpy 0.166460 Eh
Thermal correction to Gibbs Free Energy 0.118972 Eh
Sum of electronic and zero-point Energies -522.615620 Eh
Sum of electronic and thermal Energies -522.605510 Eh
Sum of electronic and thermal Enthalpies -522.604565 Eh
Sum of electronic and thermal Free Energies -522.652054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9262 -3.7546 0.7827 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2909 -62.0588 -65.7089 -7.3542 2.9731 1.5483

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