GENERAL INFO

Title: 000140707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -770.891913623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1865 -0.8583 0.7201 3.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6756 -75.6159 -75.1569 0.8826 -2.9991 -1.8194

JOB |

Energies

Energy Value Units
SCF Done: -770.891895186 Eh
Zero-point correction 0.237729 Eh
Thermal correction to Energy 0.251761 Eh
Thermal correction to Enthalpy 0.252705 Eh
Thermal correction to Gibbs Free Energy 0.198163 Eh
Sum of electronic and zero-point Energies -770.654166 Eh
Sum of electronic and thermal Energies -770.640135 Eh
Sum of electronic and thermal Enthalpies -770.639190 Eh
Sum of electronic and thermal Free Energies -770.693733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2417 -0.7395 0.5947 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9707 -75.4060 -74.9728 0.7676 -2.6279 -2.0512

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