GENERAL INFO

Title: 000076484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 O 1 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: -791.441492465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 0.1429 1.1760 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9399 -79.6836 -86.1330 -5.6538 -9.8127 -5.1049

JOB |

Energies

Energy Value Units
SCF Done: -791.441420571 Eh
Zero-point correction 0.296455 Eh
Thermal correction to Energy 0.315437 Eh
Thermal correction to Enthalpy 0.316381 Eh
Thermal correction to Gibbs Free Energy 0.247097 Eh
Sum of electronic and zero-point Energies -791.144966 Eh
Sum of electronic and thermal Energies -791.125984 Eh
Sum of electronic and thermal Enthalpies -791.125040 Eh
Sum of electronic and thermal Free Energies -791.194323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6083 -0.0665 1.1914 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3082 -79.1100 -87.1479 -4.9083 9.8170 4.8116

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