GENERAL INFO

Title: 000261119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O4Si
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: -936.039676500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 0.0417 2.6592 3.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2888 -72.3397 -88.2214 -3.1722 0.5062 -5.6204

JOB |

Energies

Energy Value Units
SCF Done: -936.039635063 Eh
Zero-point correction 0.209666 Eh
Thermal correction to Energy 0.226991 Eh
Thermal correction to Enthalpy 0.227936 Eh
Thermal correction to Gibbs Free Energy 0.163026 Eh
Sum of electronic and zero-point Energies -935.829969 Eh
Sum of electronic and thermal Energies -935.812644 Eh
Sum of electronic and thermal Enthalpies -935.811700 Eh
Sum of electronic and thermal Free Energies -935.876609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0292 -0.2584 1.9297 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5063 -71.4135 -87.7280 -4.5810 -3.3115 -4.6190

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