GENERAL INFO

Title: 000140228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -926.230872071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8259 1.2261 0.1425 2.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2027 -102.9381 -107.9040 -4.6090 1.4880 -1.7997

JOB |

Energies

Energy Value Units
SCF Done: -926.230862304 Eh
Zero-point correction 0.294972 Eh
Thermal correction to Energy 0.313319 Eh
Thermal correction to Enthalpy 0.314263 Eh
Thermal correction to Gibbs Free Energy 0.246211 Eh
Sum of electronic and zero-point Energies -925.935890 Eh
Sum of electronic and thermal Energies -925.917544 Eh
Sum of electronic and thermal Enthalpies -925.916600 Eh
Sum of electronic and thermal Free Energies -925.984651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7353 1.3587 0.0026 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1053 -104.1286 -108.5014 5.4712 0.0108 0.0770

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