GENERAL INFO

Title: 000102349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 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: -685.203330786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8640 1.9810 0.0997 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9973 -67.5004 -80.3738 7.0131 0.1606 0.2214

JOB |

Energies

Energy Value Units
SCF Done: -685.203339633 Eh
Zero-point correction 0.161788 Eh
Thermal correction to Energy 0.173236 Eh
Thermal correction to Enthalpy 0.174180 Eh
Thermal correction to Gibbs Free Energy 0.123847 Eh
Sum of electronic and zero-point Energies -685.041551 Eh
Sum of electronic and thermal Energies -685.030104 Eh
Sum of electronic and thermal Enthalpies -685.029160 Eh
Sum of electronic and thermal Free Energies -685.079492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8300 2.0484 -0.0005 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3184 -67.3381 -80.3762 6.5977 -0.0088 0.0051

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