GENERAL INFO

Title: 000073675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 N 3 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: -1270.74139527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9898 -1.6484 -0.2257 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4713 -139.6740 -128.3015 0.5933 -6.6266 -4.3984

JOB |

Energies

Energy Value Units
SCF Done: -1270.74140962 Eh
Zero-point correction 0.274937 Eh
Thermal correction to Energy 0.295697 Eh
Thermal correction to Enthalpy 0.296641 Eh
Thermal correction to Gibbs Free Energy 0.222051 Eh
Sum of electronic and zero-point Energies -1270.466473 Eh
Sum of electronic and thermal Energies -1270.445712 Eh
Sum of electronic and thermal Enthalpies -1270.444768 Eh
Sum of electronic and thermal Free Energies -1270.519359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1591 -1.3701 0.4350 2.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1861 -139.6590 -129.6917 -4.1741 -8.6496 4.2095

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