GENERAL INFO

Title: 000087555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 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: -691.211799662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8474 2.0608 -0.1099 7.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8994 -57.9101 -62.7189 12.9054 -0.9890 -0.3842

JOB |

Energies

Energy Value Units
SCF Done: -691.211800346 Eh
Zero-point correction 0.155605 Eh
Thermal correction to Energy 0.168540 Eh
Thermal correction to Enthalpy 0.169484 Eh
Thermal correction to Gibbs Free Energy 0.115671 Eh
Sum of electronic and zero-point Energies -691.056195 Eh
Sum of electronic and thermal Energies -691.043261 Eh
Sum of electronic and thermal Enthalpies -691.042316 Eh
Sum of electronic and thermal Free Energies -691.096130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8636 2.0083 -0.0604 7.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1495 -57.8927 -62.7449 13.7984 0.0206 -0.1330

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