GENERAL INFO

Title: 000140934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 5 N 1 Si 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: -1191.29048778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2219 -0.8628 0.0028 5.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9217 -107.0095 -96.9786 1.7551 -0.0024 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1191.29048254 Eh
Zero-point correction 0.174782 Eh
Thermal correction to Energy 0.193274 Eh
Thermal correction to Enthalpy 0.194218 Eh
Thermal correction to Gibbs Free Energy 0.128173 Eh
Sum of electronic and zero-point Energies -1191.115701 Eh
Sum of electronic and thermal Energies -1191.097208 Eh
Sum of electronic and thermal Enthalpies -1191.096264 Eh
Sum of electronic and thermal Free Energies -1191.162309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2154 0.9015 -0.0003 5.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4559 -106.9798 -96.9785 -1.6082 0.0011 -0.0001

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