GENERAL INFO

Title: 000280167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NOSi
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: -808.726156961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1736 -3.4635 -1.0401 4.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3453 -79.9755 -89.8717 -15.9487 -4.4676 -0.0733

JOB |

Energies

Energy Value Units
SCF Done: -808.726147954 Eh
Zero-point correction 0.225708 Eh
Thermal correction to Energy 0.241490 Eh
Thermal correction to Enthalpy 0.242434 Eh
Thermal correction to Gibbs Free Energy 0.181397 Eh
Sum of electronic and zero-point Energies -808.500440 Eh
Sum of electronic and thermal Energies -808.484658 Eh
Sum of electronic and thermal Enthalpies -808.483714 Eh
Sum of electronic and thermal Free Energies -808.544751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 -3.5342 -0.8342 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4942 -80.5567 -89.6914 -17.4114 -3.8912 -0.3300

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