GENERAL INFO

Title: 000197620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 F 1 N 4 O 4 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: -1492.98358963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6211 2.6554 -0.0255 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6813 -170.8889 -156.6228 -12.0278 0.1919 0.6367

JOB |

Energies

Energy Value Units
SCF Done: -1492.98359064 Eh
Zero-point correction 0.373846 Eh
Thermal correction to Energy 0.401569 Eh
Thermal correction to Enthalpy 0.402513 Eh
Thermal correction to Gibbs Free Energy 0.312058 Eh
Sum of electronic and zero-point Energies -1492.609744 Eh
Sum of electronic and thermal Energies -1492.582022 Eh
Sum of electronic and thermal Enthalpies -1492.581078 Eh
Sum of electronic and thermal Free Energies -1492.671533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4212 -2.3208 -1.3695 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9341 -167.7639 -158.9237 -11.8942 -10.3672 -5.5896

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