GENERAL INFO

Title: 000089101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 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: -760.361469278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8727 0.3503 1.9388 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8886 -74.8819 -84.0747 11.7253 -11.3856 -0.9120

JOB |

Energies

Energy Value Units
SCF Done: -760.361446263 Eh
Zero-point correction 0.165588 Eh
Thermal correction to Energy 0.179036 Eh
Thermal correction to Enthalpy 0.179980 Eh
Thermal correction to Gibbs Free Energy 0.122446 Eh
Sum of electronic and zero-point Energies -760.195858 Eh
Sum of electronic and thermal Energies -760.182410 Eh
Sum of electronic and thermal Enthalpies -760.181466 Eh
Sum of electronic and thermal Free Energies -760.239000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8176 -0.4522 2.0249 4.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1589 -73.0841 -83.9694 13.6491 -7.5953 0.8366

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