GENERAL INFO

Title: 000027572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 21 N 3 O 3 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: -957.802602696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 1.9728 -1.1359 2.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1302 -98.0018 -89.0716 -0.2460 0.1041 10.7741

JOB |

Energies

Energy Value Units
SCF Done: -957.802587826 Eh
Zero-point correction 0.295046 Eh
Thermal correction to Energy 0.314978 Eh
Thermal correction to Enthalpy 0.315922 Eh
Thermal correction to Gibbs Free Energy 0.243183 Eh
Sum of electronic and zero-point Energies -957.507542 Eh
Sum of electronic and thermal Energies -957.487610 Eh
Sum of electronic and thermal Enthalpies -957.486666 Eh
Sum of electronic and thermal Free Energies -957.559405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -2.0199 -1.0493 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1280 -99.2416 -87.9899 -0.0898 -0.0253 -10.2707

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