GENERAL INFO

Title: 000144774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -798.404809126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8925 2.4171 -0.0520 3.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1189 -78.6015 -89.8311 -15.6460 0.1350 -0.4161

JOB |

Energies

Energy Value Units
SCF Done: -798.404803984 Eh
Zero-point correction 0.170788 Eh
Thermal correction to Energy 0.184250 Eh
Thermal correction to Enthalpy 0.185194 Eh
Thermal correction to Gibbs Free Energy 0.129113 Eh
Sum of electronic and zero-point Energies -798.234016 Eh
Sum of electronic and thermal Energies -798.220554 Eh
Sum of electronic and thermal Enthalpies -798.219610 Eh
Sum of electronic and thermal Free Energies -798.275691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9237 2.3929 -0.0110 3.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3493 -79.0892 -89.8412 16.2259 0.0626 -0.0152

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