GENERAL INFO

Title: 000143904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 1 N 1 O 2 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: -904.475848289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0127 2.6568 -0.1151 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0754 -81.9921 -82.0115 9.4401 -0.4100 0.1702

JOB |

Energies

Energy Value Units
SCF Done: -904.475855450 Eh
Zero-point correction 0.166717 Eh
Thermal correction to Energy 0.180974 Eh
Thermal correction to Enthalpy 0.181918 Eh
Thermal correction to Gibbs Free Energy 0.123767 Eh
Sum of electronic and zero-point Energies -904.309139 Eh
Sum of electronic and thermal Energies -904.294882 Eh
Sum of electronic and thermal Enthalpies -904.293938 Eh
Sum of electronic and thermal Free Energies -904.352089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0412 -2.6030 0.0977 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0811 -82.2152 -82.0105 -8.8131 0.3354 0.1847

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