GENERAL INFO

Title: 000030735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 Cl 1 N 1 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: -1081.13235908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 -1.1839 -1.0567 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3812 -77.8711 -79.5666 -4.8334 -3.1315 -0.2590

JOB |

Energies

Energy Value Units
SCF Done: -1081.13233532 Eh
Zero-point correction 0.237931 Eh
Thermal correction to Energy 0.253597 Eh
Thermal correction to Enthalpy 0.254541 Eh
Thermal correction to Gibbs Free Energy 0.194286 Eh
Sum of electronic and zero-point Energies -1080.894404 Eh
Sum of electronic and thermal Energies -1080.878738 Eh
Sum of electronic and thermal Enthalpies -1080.877794 Eh
Sum of electronic and thermal Free Energies -1080.938049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7059 1.2050 0.2402 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6425 -76.8696 -79.0445 3.5971 -0.5940 0.0562

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