GENERAL INFO

Title: 000195465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 F 3 N 1 O 1 Si 2
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: -1477.60148919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 -2.6800 -1.9141 3.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4308 -137.0698 -131.4913 1.2819 -5.9477 -7.4962

JOB |

Energies

Energy Value Units
SCF Done: -1477.60135369 Eh
Zero-point correction 0.314542 Eh
Thermal correction to Energy 0.341826 Eh
Thermal correction to Enthalpy 0.342770 Eh
Thermal correction to Gibbs Free Energy 0.253557 Eh
Sum of electronic and zero-point Energies -1477.286812 Eh
Sum of electronic and thermal Energies -1477.259528 Eh
Sum of electronic and thermal Enthalpies -1477.258584 Eh
Sum of electronic and thermal Free Energies -1477.347797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1871 -3.4316 0.4739 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9856 -141.1383 -128.4672 -0.0234 -3.2329 3.4176

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