GENERAL INFO

Title: 000187279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1077.70267850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2419 1.2034 2.4152 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8334 -106.9468 -132.9237 4.9855 -8.6513 -7.1020

JOB |

Energies

Energy Value Units
SCF Done: -1077.70267630 Eh
Zero-point correction 0.323955 Eh
Thermal correction to Energy 0.344852 Eh
Thermal correction to Enthalpy 0.345797 Eh
Thermal correction to Gibbs Free Energy 0.275160 Eh
Sum of electronic and zero-point Energies -1077.378721 Eh
Sum of electronic and thermal Energies -1077.357824 Eh
Sum of electronic and thermal Enthalpies -1077.356880 Eh
Sum of electronic and thermal Free Energies -1077.427517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 -1.1335 -2.4587 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8014 -106.5084 -134.6973 -6.0030 5.9269 -6.1019

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