GENERAL INFO

Title: 000087541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -618.197993164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8330 -0.0131 0.0006 2.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4544 -59.2394 -66.6475 0.2451 -0.0043 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -618.197993166 Eh
Zero-point correction 0.181659 Eh
Thermal correction to Energy 0.192550 Eh
Thermal correction to Enthalpy 0.193494 Eh
Thermal correction to Gibbs Free Energy 0.145711 Eh
Sum of electronic and zero-point Energies -618.016334 Eh
Sum of electronic and thermal Energies -618.005443 Eh
Sum of electronic and thermal Enthalpies -618.004499 Eh
Sum of electronic and thermal Free Energies -618.052282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8323 0.0639 -0.0006 2.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2174 -59.2315 -66.6474 -0.1924 0.0034 -0.0009

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