GENERAL INFO

Title: 000140203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 N 2 O 2 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: -1330.09883113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 2.0184 0.0004 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9138 -117.6545 -114.9642 -8.6527 -0.0022 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1330.09883378 Eh
Zero-point correction 0.276390 Eh
Thermal correction to Energy 0.299713 Eh
Thermal correction to Enthalpy 0.300657 Eh
Thermal correction to Gibbs Free Energy 0.222890 Eh
Sum of electronic and zero-point Energies -1329.822444 Eh
Sum of electronic and thermal Energies -1329.799121 Eh
Sum of electronic and thermal Enthalpies -1329.798177 Eh
Sum of electronic and thermal Free Energies -1329.875944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1459 -2.0300 0.0000 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7947 -118.6053 -114.9642 8.7493 -0.0003 0.0001

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